Molecule SMILES: OC1(CC1)C(=O)C1CO1
Rotational constants A, B, C (GHz): 3.46576, 1.11478, 0.96318
Dipole moment mu (Debye): 3.694
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1236.6338
Zero-point vibrational energy (Hartree): 0.133645
Internal energy at 0 K (Hartree): -458.931075
Internal energy at 298.15 K (Hartree): -458.922272
Enthalpy at 298.15 K (Hartree): -458.921328
Free energy at 298.15 K (Hartree): -458.965309
Heat capacity at 298.15 K (cal/mol K): 32.346
Atomization energy at 0 K (kcal/mol): -1665.7364456981
Atomization energy at 298.15 K (kcal/mol): -1675.321645673
Atomization enthalpy at 298.15 K (kcal/mol): -1684.804561681
Atomization free energy at 298.15 K (kcal/mol): -1550.822605055