Molecule SMILES: CC1C(O)C1C=O
Rotational constants A, B, C (GHz): 3.85623, 1.9952, 1.67357
Dipole moment mu (Debye): 2.8114
Isotropic polarizability alpha (Bohr^3): 58.86
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 786.4513
Zero-point vibrational energy (Hartree): 0.123474
Internal energy at 0 K (Hartree): -345.645491
Internal energy at 298.15 K (Hartree): -345.637911
Enthalpy at 298.15 K (Hartree): -345.636967
Free energy at 298.15 K (Hartree): -345.677107
Heat capacity at 298.15 K (cal/mol K): 27.134
Atomization energy at 0 K (kcal/mol): -1430.901870101
Atomization energy at 298.15 K (kcal/mol): -1439.476780586
Atomization enthalpy at 298.15 K (kcal/mol): -1447.774959602
Atomization free energy at 298.15 K (kcal/mol): -1332.855471378