Molecule SMILES: CCc1c(c(c[nH]1)N)N
Rotational constants A, B, C (GHz): 2.96745, 1.18071, 0.89963
Dipole moment mu (Debye): 1.8172
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.1653
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1336.6074
Zero-point vibrational energy (Hartree): 0.171871
Internal energy at 0 K (Hartree): -399.358957
Internal energy at 298.15 K (Hartree): -399.348779
Enthalpy at 298.15 K (Hartree): -399.347834
Free energy at 298.15 K (Hartree): -399.394478
Heat capacity at 298.15 K (cal/mol K): 37.305
Atomization energy at 0 K (kcal/mol): -1897.423436151
Atomization energy at 298.15 K (kcal/mol): -1908.811469483
Atomization enthalpy at 298.15 K (kcal/mol): -1920.072745997
Atomization free energy at 298.15 K (kcal/mol): -1763.104507192