Molecule SMILES: OCCC1C2CC1O2
Rotational constants A, B, C (GHz): 5.97745, 1.0137, 0.99517
Dipole moment mu (Debye): 1.7578
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1199.8091
Zero-point vibrational energy (Hartree): 0.153503
Internal energy at 0 K (Hartree): -384.855858
Internal energy at 298.15 K (Hartree): -384.848066
Enthalpy at 298.15 K (Hartree): -384.847122
Free energy at 298.15 K (Hartree): -384.88868
Heat capacity at 298.15 K (cal/mol K): 28.902
Atomization energy at 0 K (kcal/mol): -1658.7183850421
Atomization energy at 298.15 K (kcal/mol): -1669.82654936
Atomization enthalpy at 298.15 K (kcal/mol): -1679.903088882
Atomization free energy at 298.15 K (kcal/mol): -1538.9306819961