Molecule SMILES: C1c2c(nn[nH]2)CO1
Rotational constants A, B, C (GHz): 5.12561, 2.04424, 1.48879
Dipole moment mu (Debye): 3.6567
Isotropic polarizability alpha (Bohr^3): 59.36
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 772.1015
Zero-point vibrational energy (Hartree): 0.098787
Internal energy at 0 K (Hartree): -394.757765
Internal energy at 298.15 K (Hartree): -394.75179
Enthalpy at 298.15 K (Hartree): -394.750846
Free energy at 298.15 K (Hartree): -394.788205
Heat capacity at 298.15 K (cal/mol K): 21.864
Atomization energy at 0 K (kcal/mol): -1288.3701033501
Atomization energy at 298.15 K (kcal/mol): -1296.1744327831
Atomization enthalpy at 298.15 K (kcal/mol): -1303.28599228
Atomization free energy at 298.15 K (kcal/mol): -1199.846781211