Molecule SMILES: COCC1CC(O)CO1
Rotational constants A, B, C (GHz): 3.068, 0.98137, 0.88385
Dipole moment mu (Debye): 1.5591
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1416.5271
Zero-point vibrational energy (Hartree): 0.181873
Internal energy at 0 K (Hartree): -461.350903
Internal energy at 298.15 K (Hartree): -461.341236
Enthalpy at 298.15 K (Hartree): -461.340292
Free energy at 298.15 K (Hartree): -461.386134
Heat capacity at 298.15 K (cal/mol K): 34.853
Atomization energy at 0 K (kcal/mol): -1928.4970543221
Atomization energy at 298.15 K (kcal/mol): -1941.0942974971
Atomization enthalpy at 298.15 K (kcal/mol): -1952.949197525
Atomization free energy at 298.15 K (kcal/mol): -1787.4669166081