Molecule SMILES: OC1CCC1C(=O)C=O
Rotational constants A, B, C (GHz): 2.79556, 1.20154, 1.02867
Dipole moment mu (Debye): 1.6129
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.1042
HOMO-LUMO gap (Hartree): 0.1511
Electronic spatial extent r2 (Bohr^2): 1191.2207
Zero-point vibrational energy (Hartree): 0.134578
Internal energy at 0 K (Hartree): -458.966835
Internal energy at 298.15 K (Hartree): -458.958132
Enthalpy at 298.15 K (Hartree): -458.957188
Free energy at 298.15 K (Hartree): -459.001055
Heat capacity at 298.15 K (cal/mol K): 31.554
Atomization energy at 0 K (kcal/mol): -1688.1761675381
Atomization energy at 298.15 K (kcal/mol): -1697.824118413
Atomization enthalpy at 298.15 K (kcal/mol): -1707.307034421
Atomization free energy at 298.15 K (kcal/mol): -1573.253541769