Molecule SMILES: OCCCC1(O)CC1O
Rotational constants A, B, C (GHz): 3.14309, 0.7254, 0.65895
Dipole moment mu (Debye): 1.6795
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1739.4746
Zero-point vibrational energy (Hartree): 0.179558
Internal energy at 0 K (Hartree): -461.331621
Internal energy at 298.15 K (Hartree): -461.320942
Enthalpy at 298.15 K (Hartree): -461.319997
Free energy at 298.15 K (Hartree): -461.367788
Heat capacity at 298.15 K (cal/mol K): 38.836
Atomization energy at 0 K (kcal/mol): -1916.3974257841
Atomization energy at 298.15 K (kcal/mol): -1928.3596298511
Atomization enthalpy at 298.15 K (kcal/mol): -1940.2139023701
Atomization free energy at 298.15 K (kcal/mol): -1775.9546364941