Molecule SMILES: CC1C(OC=O)C1C=O
Rotational constants A, B, C (GHz): 2.05229, 1.17844, 0.88832
Dipole moment mu (Debye): 4.208
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1330.3405
Zero-point vibrational energy (Hartree): 0.132807
Internal energy at 0 K (Hartree): -458.974833
Internal energy at 298.15 K (Hartree): -458.965269
Enthalpy at 298.15 K (Hartree): -458.964325
Free energy at 298.15 K (Hartree): -459.010698
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1693.1949845201
Atomization energy at 298.15 K (kcal/mol): -1702.302650146
Atomization enthalpy at 298.15 K (kcal/mol): -1711.785566154
Atomization free energy at 298.15 K (kcal/mol): -1579.304611056