Molecule SMILES: Cn1c(ccc1N)N
Rotational constants A, B, C (GHz): 3.38797, 2.04181, 1.2973
Dipole moment mu (Debye): 1.4249
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.1651
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 928.2778
Zero-point vibrational energy (Hartree): 0.143525
Internal energy at 0 K (Hartree): -360.067058
Internal energy at 298.15 K (Hartree): -360.058404
Enthalpy at 298.15 K (Hartree): -360.05746
Free energy at 298.15 K (Hartree): -360.100169
Heat capacity at 298.15 K (cal/mol K): 31.402
Atomization energy at 0 K (kcal/mol): -1618.444857422
Atomization energy at 298.15 K (kcal/mol): -1628.122928729
Atomization enthalpy at 298.15 K (kcal/mol): -1637.606472246
Atomization free energy at 298.15 K (kcal/mol): -1505.11171195