Molecule SMILES: c1cocc1CCCO
Rotational constants A, B, C (GHz): 5.46437, 0.63814, 0.60975
Dipole moment mu (Debye): 1.7939
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1803.3298
Zero-point vibrational energy (Hartree): 0.159435
Internal energy at 0 K (Hartree): -423.04816
Internal energy at 298.15 K (Hartree): -423.039038
Enthalpy at 298.15 K (Hartree): -423.038094
Free energy at 298.15 K (Hartree): -423.083523
Heat capacity at 298.15 K (cal/mol K): 32.688
Atomization energy at 0 K (kcal/mol): -1875.5415698121
Atomization energy at 298.15 K (kcal/mol): -1886.704327413
Atomization enthalpy at 298.15 K (kcal/mol): -1897.373235431
Atomization free energy at 298.15 K (kcal/mol): -1748.2212487301