Molecule SMILES: c1(n[nH]nn1)N
Rotational constants A, B, C (GHz): 10.01649, 3.90958, 2.81885
Dipole moment mu (Debye): 2.3205
Isotropic polarizability alpha (Bohr^3): 40.14
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 425.7517
Zero-point vibrational energy (Hartree): 0.064539
Internal energy at 0 K (Hartree): -313.573888
Internal energy at 298.15 K (Hartree): -313.56915
Enthalpy at 298.15 K (Hartree): -313.568206
Free energy at 298.15 K (Hartree): -313.6017
Heat capacity at 298.15 K (cal/mol K): 16.955
Atomization energy at 0 K (kcal/mol): -820.149242928
Atomization energy at 298.15 K (kcal/mol): -825.173707491
Atomization enthalpy at 298.15 K (kcal/mol): -829.914537986
Atomization free energy at 298.15 K (kcal/mol): -761.241835553