Molecule SMILES: O=C1CC2C1C1CN21
Rotational constants A, B, C (GHz): 4.15786, 2.01457, 1.8093
Dipole moment mu (Debye): 1.2118
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 758.0921
Zero-point vibrational energy (Hartree): 0.11939
Internal energy at 0 K (Hartree): -362.600722
Internal energy at 298.15 K (Hartree): -362.594552
Enthalpy at 298.15 K (Hartree): -362.593608
Free energy at 298.15 K (Hartree): -362.630918
Heat capacity at 298.15 K (cal/mol K): 24.586
Atomization energy at 0 K (kcal/mol): -1487.0325501511
Atomization energy at 298.15 K (kcal/mol): -1496.492875835
Atomization enthalpy at 298.15 K (kcal/mol): -1504.790427342
Atomization free energy at 298.15 K (kcal/mol): -1385.601367882