Molecule SMILES: C(C1CC1)C12CN(C1)C2
Rotational constants A, B, C (GHz): 4.20482, 0.93997, 0.90285
Dipole moment mu (Debye): 2.0012
Isotropic polarizability alpha (Bohr^3): 86.0
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1395.9835
Zero-point vibrational energy (Hartree): 0.195824
Internal energy at 0 K (Hartree): -367.119188
Internal energy at 298.15 K (Hartree): -367.110958
Enthalpy at 298.15 K (Hartree): -367.110014
Free energy at 298.15 K (Hartree): -367.152751
Heat capacity at 298.15 K (cal/mol K): 32.351
Atomization energy at 0 K (kcal/mol): -2044.1745734181
Atomization energy at 298.15 K (kcal/mol): -2058.5633547881
Atomization enthalpy at 298.15 K (kcal/mol): -2071.011250821
Atomization free energy at 298.15 K (kcal/mol): -1895.8722339031