Molecule SMILES: OC1C2CC1C2(O)C=O
Rotational constants A, B, C (GHz): 4.08868, 1.18098, 1.0301
Dipole moment mu (Debye): 1.8867
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1136.4654
Zero-point vibrational energy (Hartree): 0.135128
Internal energy at 0 K (Hartree): -458.910373
Internal energy at 298.15 K (Hartree): -458.902365
Enthalpy at 298.15 K (Hartree): -458.90142
Free energy at 298.15 K (Hartree): -458.942642
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1652.7457543801
Atomization energy at 298.15 K (kcal/mol): -1662.8298240101
Atomization enthalpy at 298.15 K (kcal/mol): -1672.312112509
Atomization free energy at 298.15 K (kcal/mol): -1536.5988585521