Molecule SMILES: O=C1C2CC1C(=O)C=C2
Rotational constants A, B, C (GHz): 2.6123, 1.70231, 1.44967
Dipole moment mu (Debye): 3.9885
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 935.0069
Zero-point vibrational energy (Hartree): 0.114106
Internal energy at 0 K (Hartree): -420.659216
Internal energy at 298.15 K (Hartree): -420.652441
Enthalpy at 298.15 K (Hartree): -420.651497
Free energy at 298.15 K (Hartree): -420.6904
Heat capacity at 298.15 K (cal/mol K): 26.727
Atomization energy at 0 K (kcal/mol): -1632.1609491441
Atomization energy at 298.15 K (kcal/mol): -1641.2422593921
Atomization enthalpy at 298.15 K (kcal/mol): -1649.53918339
Atomization free energy at 298.15 K (kcal/mol): -1528.960191495