Molecule SMILES: CC1OCC1C(O)C=O
Rotational constants A, B, C (GHz): 3.01512, 1.10663, 0.86839
Dipole moment mu (Debye): 0.9824
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1317.0285
Zero-point vibrational energy (Hartree): 0.156998
Internal energy at 0 K (Hartree): -460.148982
Internal energy at 298.15 K (Hartree): -460.139541
Enthalpy at 298.15 K (Hartree): -460.138597
Free energy at 298.15 K (Hartree): -460.184088
Heat capacity at 298.15 K (cal/mol K): 33.819
Atomization energy at 0 K (kcal/mol): -1802.1324294471
Atomization energy at 298.15 K (kcal/mol): -1813.094384168
Atomization enthalpy at 298.15 K (kcal/mol): -1823.763292186
Atomization free energy at 298.15 K (kcal/mol): -1674.3948148801