Molecule SMILES: OC1CC1C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.3441, 1.24473, 1.11991
Dipole moment mu (Debye): 3.2728
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1157.8191
Zero-point vibrational energy (Hartree): 0.171899
Internal energy at 0 K (Hartree): -403.043649
Internal energy at 298.15 K (Hartree): -403.035587
Enthalpy at 298.15 K (Hartree): -403.034643
Free energy at 298.15 K (Hartree): -403.076867
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -1860.4399382181
Atomization energy at 298.15 K (kcal/mol): -1873.1564081031
Atomization enthalpy at 298.15 K (kcal/mol): -1884.418312126
Atomization free energy at 298.15 K (kcal/mol): -1725.0360461981