Molecule SMILES: CC1C(O)C(=NO)C1O
Rotational constants A, B, C (GHz): 2.16498, 1.53173, 1.06324
Dipole moment mu (Debye): 1.1585
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1153.2052
Zero-point vibrational energy (Hartree): 0.145132
Internal energy at 0 K (Hartree): -476.158515
Internal energy at 298.15 K (Hartree): -476.148788
Enthalpy at 298.15 K (Hartree): -476.147844
Free energy at 298.15 K (Hartree): -476.192879
Heat capacity at 298.15 K (cal/mol K): 35.785
Atomization energy at 0 K (kcal/mol): -1659.5103014001
Atomization energy at 298.15 K (kcal/mol): -1669.403608294
Atomization enthalpy at 298.15 K (kcal/mol): -1679.479520307
Atomization free energy at 298.15 K (kcal/mol): -1537.684449122