Molecule SMILES: CNc1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.56847, 1.87332, 1.24213
Dipole moment mu (Debye): 0.7791
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 921.4256
Zero-point vibrational energy (Hartree): 0.108506
Internal energy at 0 K (Hartree): -412.033997
Internal energy at 298.15 K (Hartree): -412.026017
Enthalpy at 298.15 K (Hartree): -412.025072
Free energy at 298.15 K (Hartree): -412.066496
Heat capacity at 298.15 K (cal/mol K): 27.912
Atomization energy at 0 K (kcal/mol): -1312.76137818
Atomization energy at 298.15 K (kcal/mol): -1320.195477303
Atomization enthalpy at 298.15 K (kcal/mol): -1327.899405296
Atomization free energy at 298.15 K (kcal/mol): -1218.536509267