Molecule SMILES: O=CC1OC2CC12C=O
Rotational constants A, B, C (GHz): 2.57854, 1.34061, 1.03025
Dipole moment mu (Debye): 2.0167
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1132.0258
Zero-point vibrational energy (Hartree): 0.109687
Internal energy at 0 K (Hartree): -457.727483
Internal energy at 298.15 K (Hartree): -457.719203
Enthalpy at 298.15 K (Hartree): -457.718259
Free energy at 298.15 K (Hartree): -457.761297
Heat capacity at 298.15 K (cal/mol K): 29.297
Atomization energy at 0 K (kcal/mol): -1538.3232532841
Atomization energy at 298.15 K (kcal/mol): -1546.459534978
Atomization enthalpy at 298.15 K (kcal/mol): -1554.756458976
Atomization free energy at 298.15 K (kcal/mol): -1436.5168206331