Molecule SMILES: c1c(ncnn1)O
Rotational constants A, B, C (GHz): 6.32804, 2.84185, 1.96113
Dipole moment mu (Debye): 3.2241
Isotropic polarizability alpha (Bohr^3): 50.29
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 581.2202
Zero-point vibrational energy (Hartree): 0.069261
Internal energy at 0 K (Hartree): -355.513035
Internal energy at 298.15 K (Hartree): -355.508016
Enthalpy at 298.15 K (Hartree): -355.507072
Free energy at 298.15 K (Hartree): -355.541787
Heat capacity at 298.15 K (cal/mol K): 18.491
Atomization energy at 0 K (kcal/mol): -1038.990496642
Atomization energy at 298.15 K (kcal/mol): -1044.728438938
Atomization enthalpy at 298.15 K (kcal/mol): -1050.061637929
Atomization free energy at 298.15 K (kcal/mol): -971.906019488