Molecule SMILES: OCC1(O)C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.40427, 1.52851, 1.37401
Dipole moment mu (Debye): 0.8206
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1042.4414
Zero-point vibrational energy (Hartree): 0.15917
Internal energy at 0 K (Hartree): -460.103691
Internal energy at 298.15 K (Hartree): -460.095199
Enthalpy at 298.15 K (Hartree): -460.094255
Free energy at 298.15 K (Hartree): -460.136462
Heat capacity at 298.15 K (cal/mol K): 33.831
Atomization energy at 0 K (kcal/mol): -1773.7119193281
Atomization energy at 298.15 K (kcal/mol): -1785.26938009
Atomization enthalpy at 298.15 K (kcal/mol): -1795.938288108
Atomization free energy at 298.15 K (kcal/mol): -1644.509071246