Molecule SMILES: CC1C2OC2C(=O)C1=O
Rotational constants A, B, C (GHz): 2.42231, 1.8627, 1.17684
Dipole moment mu (Debye): 4.4475
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.094
HOMO-LUMO gap (Hartree): 0.1478
Electronic spatial extent r2 (Bohr^2): 1009.2133
Zero-point vibrational energy (Hartree): 0.111511
Internal energy at 0 K (Hartree): -457.774957
Internal energy at 298.15 K (Hartree): -457.767125
Enthalpy at 298.15 K (Hartree): -457.766181
Free energy at 298.15 K (Hartree): -457.807567
Heat capacity at 298.15 K (cal/mol K): 28.867
Atomization energy at 0 K (kcal/mol): -1568.11361555
Atomization energy at 298.15 K (kcal/mol): -1576.5310212761
Atomization enthalpy at 298.15 K (kcal/mol): -1584.827945274
Atomization free energy at 298.15 K (kcal/mol): -1465.551662063