Molecule SMILES: CC1(CC(C1)=NO)C=O
Rotational constants A, B, C (GHz): 4.11674, 0.85399, 0.83933
Dipole moment mu (Debye): 1.9055
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1405.2087
Zero-point vibrational energy (Hartree): 0.144412
Internal energy at 0 K (Hartree): -439.045335
Internal energy at 298.15 K (Hartree): -439.035915
Enthalpy at 298.15 K (Hartree): -439.034971
Free energy at 298.15 K (Hartree): -439.080288
Heat capacity at 298.15 K (cal/mol K): 34.382
Atomization energy at 0 K (kcal/mol): -1725.1646855431
Atomization energy at 298.15 K (kcal/mol): -1735.251265209
Atomization enthalpy at 298.15 K (kcal/mol): -1745.327177222
Atomization free energy at 298.15 K (kcal/mol): -1603.9644597381