Molecule SMILES: OCCC1OCC11CO1
Rotational constants A, B, C (GHz): 3.33924, 0.893, 0.76878
Dipole moment mu (Debye): 0.8323
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1484.8271
Zero-point vibrational energy (Hartree): 0.157417
Internal energy at 0 K (Hartree): -460.108135
Internal energy at 298.15 K (Hartree): -460.098848
Enthalpy at 298.15 K (Hartree): -460.097904
Free energy at 298.15 K (Hartree): -460.143091
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1776.5005693241
Atomization energy at 298.15 K (kcal/mol): -1787.559160431
Atomization enthalpy at 298.15 K (kcal/mol): -1798.2280684491
Atomization free energy at 298.15 K (kcal/mol): -1648.6688284071