Molecule SMILES: ON=C1CCC2CC1O2
Rotational constants A, B, C (GHz): 3.39645, 1.31175, 1.11518
Dipole moment mu (Debye): 1.8551
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1110.6065
Zero-point vibrational energy (Hartree): 0.149218
Internal energy at 0 K (Hartree): -439.036945
Internal energy at 298.15 K (Hartree): -439.029345
Enthalpy at 298.15 K (Hartree): -439.028401
Free energy at 298.15 K (Hartree): -439.069135
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1719.899885033
Atomization energy at 298.15 K (kcal/mol): -1731.128531079
Atomization enthalpy at 298.15 K (kcal/mol): -1741.204443092
Atomization free energy at 298.15 K (kcal/mol): -1596.965851861