Molecule SMILES: OCC1C2CC1(O)C2
Rotational constants A, B, C (GHz): 3.27486, 1.82285, 1.47055
Dipole moment mu (Debye): 3.0279
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 907.3308
Zero-point vibrational energy (Hartree): 0.154455
Internal energy at 0 K (Hartree): -384.881947
Internal energy at 298.15 K (Hartree): -384.874396
Enthalpy at 298.15 K (Hartree): -384.873451
Free energy at 298.15 K (Hartree): -384.913624
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1675.0894673431
Atomization energy at 298.15 K (kcal/mol): -1686.3488613301
Atomization enthalpy at 298.15 K (kcal/mol): -1696.424773343
Atomization free energy at 298.15 K (kcal/mol): -1554.5832664921