Molecule SMILES: OCC1CC(O)C1CO
Rotational constants A, B, C (GHz): 2.67213, 1.03681, 0.82456
Dipole moment mu (Debye): 2.4652
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1411.869
Zero-point vibrational energy (Hartree): 0.182096
Internal energy at 0 K (Hartree): -461.334081
Internal energy at 298.15 K (Hartree): -461.3243
Enthalpy at 298.15 K (Hartree): -461.323356
Free energy at 298.15 K (Hartree): -461.368747
Heat capacity at 298.15 K (cal/mol K): 36.542
Atomization energy at 0 K (kcal/mol): -1917.9410979241
Atomization energy at 298.15 K (kcal/mol): -1930.466805073
Atomization enthalpy at 298.15 K (kcal/mol): -1942.321705101
Atomization free energy at 298.15 K (kcal/mol): -1776.5564176251