Molecule SMILES: C1CC(=NO)C(=C1)CO
Rotational constants A, B, C (GHz): 1.87529, 1.67329, 0.89891
Dipole moment mu (Debye): 0.7287
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1258.8878
Zero-point vibrational energy (Hartree): 0.147083
Internal energy at 0 K (Hartree): -439.057152
Internal energy at 298.15 K (Hartree): -439.047996
Enthalpy at 298.15 K (Hartree): -439.047051
Free energy at 298.15 K (Hartree): -439.09152
Heat capacity at 298.15 K (cal/mol K): 33.463
Atomization energy at 0 K (kcal/mol): -1732.5799593961
Atomization energy at 298.15 K (kcal/mol): -1742.8322014381
Atomization enthalpy at 298.15 K (kcal/mol): -1752.907485942
Atomization free energy at 298.15 K (kcal/mol): -1611.0126408261