Molecule SMILES: C1c2c(onn2)CN1
Rotational constants A, B, C (GHz): 4.87132, 2.05814, 1.48274
Dipole moment mu (Debye): 3.4326
Isotropic polarizability alpha (Bohr^3): 59.95
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 778.7973
Zero-point vibrational energy (Hartree): 0.097289
Internal energy at 0 K (Hartree): -394.738543
Internal energy at 298.15 K (Hartree): -394.732031
Enthalpy at 298.15 K (Hartree): -394.731086
Free energy at 298.15 K (Hartree): -394.769593
Heat capacity at 298.15 K (cal/mol K): 23.206
Atomization energy at 0 K (kcal/mol): -1276.308125352
Atomization energy at 298.15 K (kcal/mol): -1283.775482452
Atomization enthalpy at 298.15 K (kcal/mol): -1290.88641444
Atomization free energy at 298.15 K (kcal/mol): -1188.167583703