Molecule SMILES: CC(=NO)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.27438, 1.33358, 1.01147
Dipole moment mu (Debye): 2.7507
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1220.2837
Zero-point vibrational energy (Hartree): 0.144482
Internal energy at 0 K (Hartree): -439.047587
Internal energy at 298.15 K (Hartree): -439.0379
Enthalpy at 298.15 K (Hartree): -439.036956
Free energy at 298.15 K (Hartree): -439.082705
Heat capacity at 298.15 K (cal/mol K): 34.91
Atomization energy at 0 K (kcal/mol): -1726.5778358111
Atomization energy at 298.15 K (kcal/mol): -1736.496870574
Atomization enthalpy at 298.15 K (kcal/mol): -1746.572782587
Atomization free energy at 298.15 K (kcal/mol): -1605.481148991