Molecule SMILES: CC1(CC1O)C(O)C=O
Rotational constants A, B, C (GHz): 2.44375, 1.14719, 1.11131
Dipole moment mu (Debye): 1.7442
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1220.4998
Zero-point vibrational energy (Hartree): 0.15594
Internal energy at 0 K (Hartree): -460.15065
Internal energy at 298.15 K (Hartree): -460.140822
Enthalpy at 298.15 K (Hartree): -460.139878
Free energy at 298.15 K (Hartree): -460.185481
Heat capacity at 298.15 K (cal/mol K): 36.175
Atomization energy at 0 K (kcal/mol): -1803.1791144591
Atomization energy at 298.15 K (kcal/mol): -1813.898223197
Atomization enthalpy at 298.15 K (kcal/mol): -1824.5671312151
Atomization free energy at 298.15 K (kcal/mol): -1675.268934917