Molecule SMILES: OC1CC2CC2(O)C1O
Rotational constants A, B, C (GHz): 2.62009, 1.45101, 1.21012
Dipole moment mu (Debye): 1.5186
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1084.3852
Zero-point vibrational energy (Hartree): 0.158947
Internal energy at 0 K (Hartree): -460.146225
Internal energy at 298.15 K (Hartree): -460.13737
Enthalpy at 298.15 K (Hartree): -460.136426
Free energy at 298.15 K (Hartree): -460.17986
Heat capacity at 298.15 K (cal/mol K): 34.108
Atomization energy at 0 K (kcal/mol): -1800.4023871341
Atomization energy at 298.15 K (kcal/mol): -1811.7320621291
Atomization enthalpy at 298.15 K (kcal/mol): -1822.400970147
Atomization free energy at 298.15 K (kcal/mol): -1671.741706828