Molecule SMILES: CC1CC(=NO)C(=O)O1
Rotational constants A, B, C (GHz): 2.9195, 1.30387, 1.02128
Dipole moment mu (Debye): 4.1377
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1164.1443
Zero-point vibrational energy (Hartree): 0.123634
Internal energy at 0 K (Hartree): -475.023737
Internal energy at 298.15 K (Hartree): -475.015355
Enthalpy at 298.15 K (Hartree): -475.014411
Free energy at 298.15 K (Hartree): -475.057234
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1575.278513312
Atomization energy at 298.15 K (kcal/mol): -1584.238714323
Atomization enthalpy at 298.15 K (kcal/mol): -1593.1286343261
Atomization free energy at 298.15 K (kcal/mol): -1466.279572503