Molecule SMILES: O=C1CC2CC3CC1N23
Rotational constants A, B, C (GHz): 2.92494, 1.83685, 1.4204
Dipole moment mu (Debye): 2.359
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 940.4841
Zero-point vibrational energy (Hartree): 0.15021
Internal energy at 0 K (Hartree): -401.938338
Internal energy at 298.15 K (Hartree): -401.931601
Enthalpy at 298.15 K (Hartree): -401.930657
Free energy at 298.15 K (Hartree): -401.969612
Heat capacity at 298.15 K (cal/mol K): 27.39
Atomization energy at 0 K (kcal/mol): -1794.6989578331
Atomization energy at 298.15 K (kcal/mol): -1806.469771655
Atomization enthalpy at 298.15 K (kcal/mol): -1816.545683668
Atomization free energy at 298.15 K (kcal/mol): -1671.4461500891