Molecule SMILES: CC1=CCC(=NO)C1O
Rotational constants A, B, C (GHz): 3.21845, 1.17938, 0.90135
Dipole moment mu (Debye): 1.0282
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1277.4566
Zero-point vibrational energy (Hartree): 0.145956
Internal energy at 0 K (Hartree): -439.059892
Internal energy at 298.15 K (Hartree): -439.050608
Enthalpy at 298.15 K (Hartree): -439.049664
Free energy at 298.15 K (Hartree): -439.094107
Heat capacity at 298.15 K (cal/mol K): 34.276
Atomization energy at 0 K (kcal/mol): -1734.299334056
Atomization energy at 298.15 K (kcal/mol): -1744.4712549461
Atomization enthalpy at 298.15 K (kcal/mol): -1754.5471669591
Atomization free energy at 298.15 K (kcal/mol): -1612.6360066091