Molecule SMILES: C1CC1N=C1OC2CC12
Rotational constants A, B, C (GHz): 5.88347, 0.8552, 0.833
Dipole moment mu (Debye): 2.1012
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1433.5279
Zero-point vibrational energy (Hartree): 0.147625
Internal energy at 0 K (Hartree): -401.897061
Internal energy at 298.15 K (Hartree): -401.889194
Enthalpy at 298.15 K (Hartree): -401.88825
Free energy at 298.15 K (Hartree): -401.930128
Heat capacity at 298.15 K (cal/mol K): 30.147
Atomization energy at 0 K (kcal/mol): -1768.79726884
Atomization energy at 298.15 K (kcal/mol): -1779.858997492
Atomization enthalpy at 298.15 K (kcal/mol): -1789.9349095051
Atomization free energy at 298.15 K (kcal/mol): -1646.669584733