Molecule SMILES: CC1CC(=O)C(=O)CO1
Rotational constants A, B, C (GHz): 2.85568, 1.34405, 0.9515
Dipole moment mu (Debye): 4.0016
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1511
Electronic spatial extent r2 (Bohr^2): 1199.3164
Zero-point vibrational energy (Hartree): 0.13446
Internal energy at 0 K (Hartree): -458.992025
Internal energy at 298.15 K (Hartree): -458.983468
Enthalpy at 298.15 K (Hartree): -458.982524
Free energy at 298.15 K (Hartree): -459.025839
Heat capacity at 298.15 K (cal/mol K): 31.382
Atomization energy at 0 K (kcal/mol): -1703.9831192481
Atomization energy at 298.15 K (kcal/mol): -1713.722686437
Atomization enthalpy at 298.15 K (kcal/mol): -1723.2056024451
Atomization free energy at 298.15 K (kcal/mol): -1588.805724825