Molecule SMILES: C1Cc2c(n[nH]n2)NC1
Rotational constants A, B, C (GHz): 3.45642, 1.59166, 1.13603
Dipole moment mu (Debye): 1.8624
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1036.8252
Zero-point vibrational energy (Hartree): 0.140966
Internal energy at 0 K (Hartree): -414.205987
Internal energy at 298.15 K (Hartree): -414.198777
Enthalpy at 298.15 K (Hartree): -414.197833
Free energy at 298.15 K (Hartree): -414.237519
Heat capacity at 298.15 K (cal/mol K): 28.147
Atomization energy at 0 K (kcal/mol): -1653.171832991
Atomization energy at 298.15 K (kcal/mol): -1663.756027294
Atomization enthalpy at 298.15 K (kcal/mol): -1673.238943302
Atomization free energy at 298.15 K (kcal/mol): -1536.09810637