Molecule SMILES: OCC1(CC1)C1OC1
Rotational constants A, B, C (GHz): 3.23448, 1.59146, 1.28209
Dipole moment mu (Debye): 0.7657
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 994.7754
Zero-point vibrational energy (Hartree): 0.153067
Internal energy at 0 K (Hartree): -384.892884
Internal energy at 298.15 K (Hartree): -384.884639
Enthalpy at 298.15 K (Hartree): -384.883695
Free energy at 298.15 K (Hartree): -384.925739
Heat capacity at 298.15 K (cal/mol K): 30.602
Atomization energy at 0 K (kcal/mol): -1681.952533276
Atomization energy at 298.15 K (kcal/mol): -1692.776436017
Atomization enthalpy at 298.15 K (kcal/mol): -1702.852975539
Atomization free energy at 298.15 K (kcal/mol): -1562.1855380271