Molecule SMILES: O=CC12OC1C=CC2=O
Rotational constants A, B, C (GHz): 2.62149, 1.76123, 1.24969
Dipole moment mu (Debye): 4.7542
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 957.8539
Zero-point vibrational energy (Hartree): 0.087812
Internal energy at 0 K (Hartree): -456.561585
Internal energy at 298.15 K (Hartree): -456.554253
Enthalpy at 298.15 K (Hartree): -456.553309
Free energy at 298.15 K (Hartree): -456.593667
Heat capacity at 298.15 K (cal/mol K): 26.804
Atomization energy at 0 K (kcal/mol): -1434.5633851161
Atomization energy at 298.15 K (kcal/mol): -1441.517439854
Atomization enthalpy at 298.15 K (kcal/mol): -1448.628371842
Atomization free energy at 298.15 K (kcal/mol): -1345.041068649