Molecule SMILES: c1c(cn[nH]1)OCCO
Rotational constants A, B, C (GHz): 5.48885, 0.78253, 0.71656
Dipole moment mu (Debye): 1.7861
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1529.3269
Zero-point vibrational energy (Hartree): 0.137357
Internal energy at 0 K (Hartree): -455.140308
Internal energy at 298.15 K (Hartree): -455.131802
Enthalpy at 298.15 K (Hartree): -455.130858
Free energy at 298.15 K (Hartree): -455.174679
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1636.1569264561
Atomization energy at 298.15 K (kcal/mol): -1645.927869095
Atomization enthalpy at 298.15 K (kcal/mol): -1655.410785103
Atomization free energy at 298.15 K (kcal/mol): -1520.96886438