Molecule SMILES: OCC1C2OC2C1CO
Rotational constants A, B, C (GHz): 1.96332, 1.53677, 0.99431
Dipole moment mu (Debye): 1.5724
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1212.2535
Zero-point vibrational energy (Hartree): 0.15796
Internal energy at 0 K (Hartree): -460.102505
Internal energy at 298.15 K (Hartree): -460.093237
Enthalpy at 298.15 K (Hartree): -460.092293
Free energy at 298.15 K (Hartree): -460.136882
Heat capacity at 298.15 K (cal/mol K): 33.793
Atomization energy at 0 K (kcal/mol): -1772.9676936541
Atomization energy at 298.15 K (kcal/mol): -1784.038207432
Atomization enthalpy at 298.15 K (kcal/mol): -1794.70711545
Atomization free energy at 298.15 K (kcal/mol): -1644.7726250261