Molecule SMILES: C1CC11CC2NC2CO1
Rotational constants A, B, C (GHz): 3.36499, 1.43415, 1.21678
Dipole moment mu (Debye): 2.5543
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1081.6072
Zero-point vibrational energy (Hartree): 0.173159
Internal energy at 0 K (Hartree): -403.111536
Internal energy at 298.15 K (Hartree): -403.103999
Enthalpy at 298.15 K (Hartree): -403.103055
Free energy at 298.15 K (Hartree): -403.143331
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1903.039641701
Atomization energy at 298.15 K (kcal/mol): -1916.085553811
Atomization enthalpy at 298.15 K (kcal/mol): -1927.347457834
Atomization free energy at 298.15 K (kcal/mol): -1766.7428043741