Molecule SMILES: CC(=O)C1CC2OC12C
Rotational constants A, B, C (GHz): 2.46829, 1.42789, 1.18457
Dipole moment mu (Debye): 2.8612
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1132.8517
Zero-point vibrational energy (Hartree): 0.156682
Internal energy at 0 K (Hartree): -423.015622
Internal energy at 298.15 K (Hartree): -423.00649
Enthalpy at 298.15 K (Hartree): -423.005546
Free energy at 298.15 K (Hartree): -423.049832
Heat capacity at 298.15 K (cal/mol K): 33.833
Atomization energy at 0 K (kcal/mol): -1855.1236819701
Atomization energy at 298.15 K (kcal/mol): -1866.280164481
Atomization enthalpy at 298.15 K (kcal/mol): -1876.949072499
Atomization free energy at 298.15 K (kcal/mol): -1727.079843011