Molecule SMILES: CC1CCC(=O)CO1
Rotational constants A, B, C (GHz): 4.34477, 1.49868, 1.19211
Dipole moment mu (Debye): 2.9697
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1015.7092
Zero-point vibrational energy (Hartree): 0.153885
Internal energy at 0 K (Hartree): -384.971179
Internal energy at 298.15 K (Hartree): -384.963394
Enthalpy at 298.15 K (Hartree): -384.96245
Free energy at 298.15 K (Hartree): -385.003293
Heat capacity at 298.15 K (cal/mol K): 29.321
Atomization energy at 0 K (kcal/mol): -1731.0833504311
Atomization energy at 298.15 K (kcal/mol): -1742.1959073121
Atomization enthalpy at 298.15 K (kcal/mol): -1752.272446834
Atomization free energy at 298.15 K (kcal/mol): -1610.851371013