Molecule SMILES: OCC1OC1CC1CC1
Rotational constants A, B, C (GHz): 3.82353, 0.7393, 0.72988
Dipole moment mu (Debye): 2.0384
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3383
Electronic spatial extent r2 (Bohr^2): 1654.7545
Zero-point vibrational energy (Hartree): 0.181515
Internal energy at 0 K (Hartree): -424.183996
Internal energy at 298.15 K (Hartree): -424.174356
Enthalpy at 298.15 K (Hartree): -424.173411
Free energy at 298.15 K (Hartree): -424.219901
Heat capacity at 298.15 K (cal/mol K): 35.123
Atomization energy at 0 K (kcal/mol): -1960.437262422
Atomization energy at 298.15 K (kcal/mol): -1973.052075849
Atomization enthalpy at 298.15 K (kcal/mol): -1984.906348368
Atomization free energy at 298.15 K (kcal/mol): -1820.086089446