Molecule SMILES: OCC1CC(O)(CO)C1
Rotational constants A, B, C (GHz): 2.99603, 0.93948, 0.8554
Dipole moment mu (Debye): 1.7453
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1422.662
Zero-point vibrational energy (Hartree): 0.180782
Internal energy at 0 K (Hartree): -461.339735
Internal energy at 298.15 K (Hartree): -461.329713
Enthalpy at 298.15 K (Hartree): -461.328769
Free energy at 298.15 K (Hartree): -461.374673
Heat capacity at 298.15 K (cal/mol K): 37.477
Atomization energy at 0 K (kcal/mol): -1921.4890338101
Atomization energy at 298.15 K (kcal/mol): -1933.8635112901
Atomization enthalpy at 298.15 K (kcal/mol): -1945.7184113181
Atomization free energy at 298.15 K (kcal/mol): -1780.275035959