Molecule SMILES: c1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 9.78282, 3.77389, 2.72332
Dipole moment mu (Debye): 2.8417
Isotropic polarizability alpha (Bohr^3): 40.29
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 432.8267
Zero-point vibrational energy (Hartree): 0.063735
Internal energy at 0 K (Hartree): -317.402836
Internal energy at 298.15 K (Hartree): -317.398234
Enthalpy at 298.15 K (Hartree): -317.39729
Free energy at 298.15 K (Hartree): -317.43057
Heat capacity at 298.15 K (cal/mol K): 16.777
Atomization energy at 0 K (kcal/mol): -873.687683299
Atomization energy at 298.15 K (kcal/mol): -878.798116595
Atomization enthalpy at 298.15 K (kcal/mol): -883.53894709
Atomization free energy at 298.15 K (kcal/mol): -815.091520388