Molecule SMILES: OC1CC=CC1(O)C=O
Rotational constants A, B, C (GHz): 2.10794, 1.70364, 1.40262
Dipole moment mu (Debye): 2.6636
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1006.3738
Zero-point vibrational energy (Hartree): 0.134565
Internal energy at 0 K (Hartree): -458.974294
Internal energy at 298.15 K (Hartree): -458.96569
Enthalpy at 298.15 K (Hartree): -458.964746
Free energy at 298.15 K (Hartree): -459.008056
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1692.8567571691
Atomization energy at 298.15 K (kcal/mol): -1702.566831435
Atomization enthalpy at 298.15 K (kcal/mol): -1712.049747443
Atomization free energy at 298.15 K (kcal/mol): -1577.6467322781