Molecule SMILES: OCC1(CO1)C1CCO1
Rotational constants A, B, C (GHz): 3.25944, 1.18554, 0.99828
Dipole moment mu (Debye): 2.7024
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1221.3395
Zero-point vibrational energy (Hartree): 0.158776
Internal energy at 0 K (Hartree): -460.113524
Internal energy at 298.15 K (Hartree): -460.104758
Enthalpy at 298.15 K (Hartree): -460.103814
Free energy at 298.15 K (Hartree): -460.147542
Heat capacity at 298.15 K (cal/mol K): 32.322
Atomization energy at 0 K (kcal/mol): -1779.8822153251
Atomization energy at 298.15 K (kcal/mol): -1791.267738621
Atomization enthalpy at 298.15 K (kcal/mol): -1801.9366466391
Atomization free energy at 298.15 K (kcal/mol): -1651.461870966