Molecule SMILES: OCC12OC1C1CC2C1
Rotational constants A, B, C (GHz): 2.93559, 1.59964, 1.31848
Dipole moment mu (Debye): 1.6125
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1017.3568
Zero-point vibrational energy (Hartree): 0.160523
Internal energy at 0 K (Hartree): -422.97246
Internal energy at 298.15 K (Hartree): -422.964893
Enthalpy at 298.15 K (Hartree): -422.963949
Free energy at 298.15 K (Hartree): -423.004538
Heat capacity at 298.15 K (cal/mol K): 30.258
Atomization energy at 0 K (kcal/mol): -1828.0391385121
Atomization energy at 298.15 K (kcal/mol): -1840.1776726081
Atomization enthalpy at 298.15 K (kcal/mol): -1850.846580626
Atomization free energy at 298.15 K (kcal/mol): -1698.6574503651