Molecule SMILES: CN=COCC1(C)CN1
Rotational constants A, B, C (GHz): 3.10746, 0.93192, 0.89071
Dipole moment mu (Debye): 1.9484
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1460.5613
Zero-point vibrational energy (Hartree): 0.18116
Internal energy at 0 K (Hartree): -420.381171
Internal energy at 298.15 K (Hartree): -420.371052
Enthalpy at 298.15 K (Hartree): -420.370108
Free energy at 298.15 K (Hartree): -420.417288
Heat capacity at 298.15 K (cal/mol K): 36.368
Atomization energy at 0 K (kcal/mol): -1923.291239658
Atomization energy at 298.15 K (kcal/mol): -1935.604848765
Atomization enthalpy at 298.15 K (kcal/mol): -1947.459748793
Atomization free energy at 298.15 K (kcal/mol): -1782.712908424