Molecule SMILES: O=C1CC2CC1C1CN21
Rotational constants A, B, C (GHz): 3.29284, 1.63281, 1.48963
Dipole moment mu (Debye): 2.9876
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 935.8129
Zero-point vibrational energy (Hartree): 0.150956
Internal energy at 0 K (Hartree): -401.949613
Internal energy at 298.15 K (Hartree): -401.943146
Enthalpy at 298.15 K (Hartree): -401.942201
Free energy at 298.15 K (Hartree): -401.980243
Heat capacity at 298.15 K (cal/mol K): 27.365
Atomization energy at 0 K (kcal/mol): -1801.7741218081
Atomization energy at 298.15 K (kcal/mol): -1813.7143630601
Atomization enthalpy at 298.15 K (kcal/mol): -1823.789647564
Atomization free energy at 298.15 K (kcal/mol): -1678.1171982681