Molecule SMILES: CC1C(O)C1C(C)=O
Rotational constants A, B, C (GHz): 3.01496, 1.60644, 1.48541
Dipole moment mu (Debye): 3.3146
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 970.6711
Zero-point vibrational energy (Hartree): 0.151815
Internal energy at 0 K (Hartree): -384.953698
Internal energy at 298.15 K (Hartree): -384.944961
Enthalpy at 298.15 K (Hartree): -384.944016
Free energy at 298.15 K (Hartree): -384.986879
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -1720.113865602
Atomization energy at 298.15 K (kcal/mol): -1730.629033915
Atomization enthalpy at 298.15 K (kcal/mol): -1740.704945928
Atomization free energy at 298.15 K (kcal/mol): -1600.551438287