Molecule SMILES: Cc1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 7.25846, 2.1488, 1.67799
Dipole moment mu (Debye): 2.2278
Isotropic polarizability alpha (Bohr^3): 55.81
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 716.5243
Zero-point vibrational energy (Hartree): 0.104136
Internal energy at 0 K (Hartree): -336.855265
Internal energy at 298.15 K (Hartree): -336.848528
Enthalpy at 298.15 K (Hartree): -336.847584
Free energy at 298.15 K (Hartree): -336.886426
Heat capacity at 298.15 K (cal/mol K): 24.04
Atomization energy at 0 K (kcal/mol): -1241.129343303
Atomization energy at 298.15 K (kcal/mol): -1248.454883369
Atomization enthalpy at 298.15 K (kcal/mol): -1255.567070375
Atomization free energy at 298.15 K (kcal/mol): -1155.448009425