Molecule SMILES: CC(=NO)C1CC1CO
Rotational constants A, B, C (GHz): 2.71941, 0.9775, 0.7697
Dipole moment mu (Debye): 1.7721
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1492.9396
Zero-point vibrational energy (Hartree): 0.168307
Internal energy at 0 K (Hartree): -440.224813
Internal energy at 298.15 K (Hartree): -440.214351
Enthalpy at 298.15 K (Hartree): -440.213407
Free energy at 298.15 K (Hartree): -440.261488
Heat capacity at 298.15 K (cal/mol K): 37.225
Atomization energy at 0 K (kcal/mol): -1837.446125931
Atomization energy at 298.15 K (kcal/mol): -1848.655946707
Atomization enthalpy at 298.15 K (kcal/mol): -1859.91785073
Atomization free energy at 298.15 K (kcal/mol): -1703.955508852