Molecule SMILES: OCCC1CC(O)CO1
Rotational constants A, B, C (GHz): 3.08657, 0.89833, 0.85116
Dipole moment mu (Debye): 2.1457
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1459.6419
Zero-point vibrational energy (Hartree): 0.182028
Internal energy at 0 K (Hartree): -461.358304
Internal energy at 298.15 K (Hartree): -461.348527
Enthalpy at 298.15 K (Hartree): -461.347582
Free energy at 298.15 K (Hartree): -461.393762
Heat capacity at 298.15 K (cal/mol K): 35.439
Atomization energy at 0 K (kcal/mol): -1933.1412484311
Atomization energy at 298.15 K (kcal/mol): -1945.669465616
Atomization enthalpy at 298.15 K (kcal/mol): -1957.523738135
Atomization free energy at 298.15 K (kcal/mol): -1792.25355526