Molecule SMILES: CC(=NO)C12CCC1O2
Rotational constants A, B, C (GHz): 3.525, 1.12696, 0.93182
Dipole moment mu (Debye): 1.5683
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1262.6756
Zero-point vibrational energy (Hartree): 0.145524
Internal energy at 0 K (Hartree): -439.012882
Internal energy at 298.15 K (Hartree): -439.003959
Enthalpy at 298.15 K (Hartree): -439.003015
Free energy at 298.15 K (Hartree): -439.046854
Heat capacity at 298.15 K (cal/mol K): 33.145
Atomization energy at 0 K (kcal/mol): -1704.800135966
Atomization energy at 298.15 K (kcal/mol): -1715.198587605
Atomization enthalpy at 298.15 K (kcal/mol): -1725.274499618
Atomization free energy at 298.15 K (kcal/mol): -1582.984323832