Molecule SMILES: O=C1CC2CC(O2)C1=O
Rotational constants A, B, C (GHz): 2.65881, 1.83768, 1.30325
Dipole moment mu (Debye): 4.6341
Isotropic polarizability alpha (Bohr^3): 64.95
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0878
HOMO-LUMO gap (Hartree): 0.1519
Electronic spatial extent r2 (Bohr^2): 947.5992
Zero-point vibrational energy (Hartree): 0.113079
Internal energy at 0 K (Hartree): -457.771625
Internal energy at 298.15 K (Hartree): -457.764535
Enthalpy at 298.15 K (Hartree): -457.763591
Free energy at 298.15 K (Hartree): -457.803584
Heat capacity at 298.15 K (cal/mol K): 27.057
Atomization energy at 0 K (kcal/mol): -1566.022755562
Atomization energy at 298.15 K (kcal/mol): -1574.9057729661
Atomization enthalpy at 298.15 K (kcal/mol): -1583.202696964
Atomization free energy at 298.15 K (kcal/mol): -1463.0522937161