Molecule SMILES: OCC1CC=CN1C=O
Rotational constants A, B, C (GHz): 1.8942, 1.76466, 0.9906
Dipole moment mu (Debye): 4.6022
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1182.5251
Zero-point vibrational energy (Hartree): 0.148011
Internal energy at 0 K (Hartree): -439.114637
Internal energy at 298.15 K (Hartree): -439.105822
Enthalpy at 298.15 K (Hartree): -439.104878
Free energy at 298.15 K (Hartree): -439.148625
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1768.6523142611
Atomization energy at 298.15 K (kcal/mol): -1779.118536872
Atomization enthalpy at 298.15 K (kcal/mol): -1789.194448885
Atomization free energy at 298.15 K (kcal/mol): -1646.846542271