Molecule SMILES: OC12C3C4C3C1C4C2=O
Rotational constants A, B, C (GHz): 2.84326, 2.0576, 1.50775
Dipole moment mu (Debye): 4.3599
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 861.8335
Zero-point vibrational energy (Hartree): 0.112776
Internal energy at 0 K (Hartree): -420.555904
Internal energy at 298.15 K (Hartree): -420.549279
Enthalpy at 298.15 K (Hartree): -420.548335
Free energy at 298.15 K (Hartree): -420.586654
Heat capacity at 298.15 K (cal/mol K): 26.974
Atomization energy at 0 K (kcal/mol): -1567.3317393361
Atomization energy at 298.15 K (kcal/mol): -1576.5071759341
Atomization enthalpy at 298.15 K (kcal/mol): -1584.804099932
Atomization free energy at 298.15 K (kcal/mol): -1463.858642781