Molecule SMILES: OC1C2CCC(O)C1O2
Rotational constants A, B, C (GHz): 2.14543, 1.87695, 1.58139
Dipole moment mu (Debye): 2.5001
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 960.3993
Zero-point vibrational energy (Hartree): 0.161492
Internal energy at 0 K (Hartree): -460.14613
Internal energy at 298.15 K (Hartree): -460.138394
Enthalpy at 298.15 K (Hartree): -460.137449
Free energy at 298.15 K (Hartree): -460.178023
Heat capacity at 298.15 K (cal/mol K): 31.132
Atomization energy at 0 K (kcal/mol): -1800.3427737791
Atomization energy at 298.15 K (kcal/mol): -1812.3746313451
Atomization enthalpy at 298.15 K (kcal/mol): -1823.0429118541
Atomization free energy at 298.15 K (kcal/mol): -1670.588972795