Molecule SMILES: CC1CC(CO)N=CO1
Rotational constants A, B, C (GHz): 3.64625, 1.02576, 0.83992
Dipole moment mu (Debye): 3.2985
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1380.5865
Zero-point vibrational energy (Hartree): 0.172082
Internal energy at 0 K (Hartree): -440.306623
Internal energy at 298.15 K (Hartree): -440.297835
Enthalpy at 298.15 K (Hartree): -440.296891
Free energy at 298.15 K (Hartree): -440.340168
Heat capacity at 298.15 K (cal/mol K): 33.214
Atomization energy at 0 K (kcal/mol): -1888.7826372211
Atomization energy at 298.15 K (kcal/mol): -1901.0429080631
Atomization enthalpy at 298.15 K (kcal/mol): -1912.3048120861
Atomization free energy at 298.15 K (kcal/mol): -1753.3279169721