Molecule SMILES: CC1C(O)C1CC=O
Rotational constants A, B, C (GHz): 3.59425, 1.19612, 1.08911
Dipole moment mu (Debye): 4.0207
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1144.408
Zero-point vibrational energy (Hartree): 0.15108
Internal energy at 0 K (Hartree): -384.929392
Internal energy at 298.15 K (Hartree): -384.920194
Enthalpy at 298.15 K (Hartree): -384.91925
Free energy at 298.15 K (Hartree): -384.96428
Heat capacity at 298.15 K (cal/mol K): 32.218
Atomization energy at 0 K (kcal/mol): -1704.8616318481
Atomization energy at 298.15 K (kcal/mol): -1715.087518512
Atomization enthalpy at 298.15 K (kcal/mol): -1725.164058034
Atomization free energy at 298.15 K (kcal/mol): -1586.370362396