Molecule SMILES: OCC(O)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.78054, 0.93241, 0.86823
Dipole moment mu (Debye): 0.6806
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1362.5091
Zero-point vibrational energy (Hartree): 0.158575
Internal energy at 0 K (Hartree): -460.072837
Internal energy at 298.15 K (Hartree): -460.064257
Enthalpy at 298.15 K (Hartree): -460.063313
Free energy at 298.15 K (Hartree): -460.106683
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1754.3507566421
Atomization energy at 298.15 K (kcal/mol): -1765.852996612
Atomization enthalpy at 298.15 K (kcal/mol): -1776.52190463
Atomization free energy at 298.15 K (kcal/mol): -1625.822480735