Molecule SMILES: OC1C2CC1C(O)C2O
Rotational constants A, B, C (GHz): 2.56991, 1.45841, 1.35648
Dipole moment mu (Debye): 1.2696
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1041.7625
Zero-point vibrational energy (Hartree): 0.160414
Internal energy at 0 K (Hartree): -460.137631
Internal energy at 298.15 K (Hartree): -460.129515
Enthalpy at 298.15 K (Hartree): -460.128571
Free energy at 298.15 K (Hartree): -460.169809
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1795.0095747881
Atomization energy at 298.15 K (kcal/mol): -1806.8029789341
Atomization enthalpy at 298.15 K (kcal/mol): -1817.4718869521
Atomization free energy at 298.15 K (kcal/mol): -1665.4346138691