Molecule SMILES: CC1C(OC1=O)C1CO1
Rotational constants A, B, C (GHz): 2.88546, 1.26111, 1.0376
Dipole moment mu (Debye): 4.3387
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1182.2082
Zero-point vibrational energy (Hartree): 0.134978
Internal energy at 0 K (Hartree): -458.968078
Internal energy at 298.15 K (Hartree): -458.959624
Enthalpy at 298.15 K (Hartree): -458.95868
Free energy at 298.15 K (Hartree): -459.001826
Heat capacity at 298.15 K (cal/mol K): 30.444
Atomization energy at 0 K (kcal/mol): -1688.9561612251
Atomization energy at 298.15 K (kcal/mol): -1698.760361841
Atomization enthalpy at 298.15 K (kcal/mol): -1708.243277849
Atomization free energy at 298.15 K (kcal/mol): -1573.737351208