Molecule SMILES: c1c2c([nH]n1)OCCC2
Rotational constants A, B, C (GHz): 3.49094, 1.57194, 1.1248
Dipole moment mu (Debye): 3.0654
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1044.6523
Zero-point vibrational energy (Hartree): 0.140658
Internal energy at 0 K (Hartree): -418.037736
Internal energy at 298.15 K (Hartree): -418.030844
Enthalpy at 298.15 K (Hartree): -418.0299
Free energy at 298.15 K (Hartree): -418.06895
Heat capacity at 298.15 K (cal/mol K): 27.402
Atomization energy at 0 K (kcal/mol): -1708.4679260711
Atomization energy at 298.15 K (kcal/mol): -1719.252295745
Atomization enthalpy at 298.15 K (kcal/mol): -1728.735211753
Atomization free energy at 298.15 K (kcal/mol): -1591.5548417541