Molecule SMILES: OCC1CCC(O)CO1
Rotational constants A, B, C (GHz): 3.12808, 1.07554, 0.94628
Dipole moment mu (Debye): 1.4936
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1306.5446
Zero-point vibrational energy (Hartree): 0.183797
Internal energy at 0 K (Hartree): -461.368752
Internal energy at 298.15 K (Hartree): -461.359889
Enthalpy at 298.15 K (Hartree): -461.358945
Free energy at 298.15 K (Hartree): -461.402184
Heat capacity at 298.15 K (cal/mol K): 34.42
Atomization energy at 0 K (kcal/mol): -1939.697462463
Atomization energy at 298.15 K (kcal/mol): -1952.7992228741
Atomization enthalpy at 298.15 K (kcal/mol): -1964.6541229021
Atomization free energy at 298.15 K (kcal/mol): -1797.538436058