Molecule SMILES: CC1C(=O)C2OC12C=O
Rotational constants A, B, C (GHz): 3.04959, 1.26888, 1.06492
Dipole moment mu (Debye): 2.2877
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0674
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1121.2131
Zero-point vibrational energy (Hartree): 0.10935
Internal energy at 0 K (Hartree): -457.740728
Internal energy at 298.15 K (Hartree): -457.732269
Enthalpy at 298.15 K (Hartree): -457.731325
Free energy at 298.15 K (Hartree): -457.774231
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1546.6346099891
Atomization energy at 298.15 K (kcal/mol): -1554.658567572
Atomization enthalpy at 298.15 K (kcal/mol): -1562.95549157
Atomization free energy at 298.15 K (kcal/mol): -1444.6330220391