Molecule SMILES: OCC1(O)CC2CC12O
Rotational constants A, B, C (GHz): 2.66764, 1.34431, 1.21234
Dipole moment mu (Debye): 2.3375
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1111.7087
Zero-point vibrational energy (Hartree): 0.157906
Internal energy at 0 K (Hartree): -460.122753
Internal energy at 298.15 K (Hartree): -460.113813
Enthalpy at 298.15 K (Hartree): -460.112869
Free energy at 298.15 K (Hartree): -460.155892
Heat capacity at 298.15 K (cal/mol K): 34.958
Atomization energy at 0 K (kcal/mol): -1785.6734958861
Atomization energy at 298.15 K (kcal/mol): -1796.949832616
Atomization enthalpy at 298.15 K (kcal/mol): -1807.618740634
Atomization free energy at 298.15 K (kcal/mol): -1656.701571116