Molecule SMILES: OC1C=CC2CCC1O2
Rotational constants A, B, C (GHz): 2.87989, 1.66421, 1.43023
Dipole moment mu (Debye): 2.2157
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 979.9676
Zero-point vibrational energy (Hartree): 0.162634
Internal energy at 0 K (Hartree): -423.042523
Internal energy at 298.15 K (Hartree): -423.035314
Enthalpy at 298.15 K (Hartree): -423.034369
Free energy at 298.15 K (Hartree): -423.073899
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1872.0043015791
Atomization energy at 298.15 K (kcal/mol): -1884.3674838971
Atomization enthalpy at 298.15 K (kcal/mol): -1895.035764406
Atomization free energy at 298.15 K (kcal/mol): -1742.1821021141