Molecule SMILES: CC1OCCCO1
Rotational constants A, B, C (GHz): 4.65492, 2.49685, 1.77836
Dipole moment mu (Debye): 1.5854
Isotropic polarizability alpha (Bohr^3): 60.54
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3497
Electronic spatial extent r2 (Bohr^2): 740.5091
Zero-point vibrational energy (Hartree): 0.149782
Internal energy at 0 K (Hartree): -346.867442
Internal energy at 298.15 K (Hartree): -346.860807
Enthalpy at 298.15 K (Hartree): -346.859863
Free energy at 298.15 K (Hartree): -346.897653
Heat capacity at 298.15 K (cal/mol K): 25.428
Atomization energy at 0 K (kcal/mol): -1569.835500246
Atomization energy at 298.15 K (kcal/mol): -1580.780512224
Atomization enthalpy at 298.15 K (kcal/mol): -1590.26468325
Atomization free energy at 298.15 K (kcal/mol): -1457.536489606