Molecule SMILES: CC1C=CC(=O)C1=O
Rotational constants A, B, C (GHz): 3.31379, 2.06381, 1.35929
Dipole moment mu (Debye): 5.0038
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.1385
Electronic spatial extent r2 (Bohr^2): 872.2613
Zero-point vibrational energy (Hartree): 0.106814
Internal energy at 0 K (Hartree): -382.582456
Internal energy at 298.15 K (Hartree): -382.575204
Enthalpy at 298.15 K (Hartree): -382.57426
Free energy at 298.15 K (Hartree): -382.614233
Heat capacity at 298.15 K (cal/mol K): 26.317
Atomization energy at 0 K (kcal/mol): -1487.841409252
Atomization energy at 298.15 K (kcal/mol): -1495.734217454
Atomization enthalpy at 298.15 K (kcal/mol): -1503.438772956
Atomization free energy at 298.15 K (kcal/mol): -1394.1398828451