Molecule SMILES: CNc1c(nc[nH]1)NC
Rotational constants A, B, C (GHz): 2.00758, 1.7068, 1.02385
Dipole moment mu (Debye): 2.3583
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1198.3989
Zero-point vibrational energy (Hartree): 0.161272
Internal energy at 0 K (Hartree): -415.403822
Internal energy at 298.15 K (Hartree): -415.394455
Enthalpy at 298.15 K (Hartree): -415.393511
Free energy at 298.15 K (Hartree): -415.438459
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -1776.972456092
Atomization energy at 298.15 K (kcal/mol): -1787.98021897
Atomization enthalpy at 298.15 K (kcal/mol): -1798.649126988
Atomization free energy at 298.15 K (kcal/mol): -1648.476183144