Molecule SMILES: OC1CC1C12CCC1O2
Rotational constants A, B, C (GHz): 3.30932, 1.18427, 1.12372
Dipole moment mu (Debye): 3.0353
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1171.2755
Zero-point vibrational energy (Hartree): 0.158392
Internal energy at 0 K (Hartree): -422.96545
Internal energy at 298.15 K (Hartree): -422.95711
Enthalpy at 298.15 K (Hartree): -422.956165
Free energy at 298.15 K (Hartree): -422.998677
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1823.640300422
Atomization energy at 298.15 K (kcal/mol): -1835.2937700611
Atomization enthalpy at 298.15 K (kcal/mol): -1845.96205057
Atomization free energy at 298.15 K (kcal/mol): -1694.979620116