Molecule SMILES: OCC1CC2(O)CC2O1
Rotational constants A, B, C (GHz): 3.83193, 1.07727, 0.98979
Dipole moment mu (Debye): 2.8322
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1230.2288
Zero-point vibrational energy (Hartree): 0.158853
Internal energy at 0 K (Hartree): -460.138456
Internal energy at 298.15 K (Hartree): -460.129836
Enthalpy at 298.15 K (Hartree): -460.128892
Free energy at 298.15 K (Hartree): -460.171897
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -1795.5272697131
Atomization energy at 298.15 K (kcal/mol): -1807.0044093231
Atomization enthalpy at 298.15 K (kcal/mol): -1817.6733173411
Atomization free energy at 298.15 K (kcal/mol): -1666.744852661