Molecule SMILES: COC12CN(C1)CC=C2
Rotational constants A, B, C (GHz): 3.30311, 1.42667, 1.23848
Dipole moment mu (Debye): 1.6229
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1084.2562
Zero-point vibrational energy (Hartree): 0.172099
Internal energy at 0 K (Hartree): -403.105072
Internal energy at 298.15 K (Hartree): -403.097184
Enthalpy at 298.15 K (Hartree): -403.096239
Free energy at 298.15 K (Hartree): -403.137112
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1898.983423525
Atomization energy at 298.15 K (kcal/mol): -1911.809079976
Atomization enthalpy at 298.15 K (kcal/mol): -1923.07035649
Atomization free energy at 298.15 K (kcal/mol): -1762.8403259031