Molecule SMILES: CCc1c(cc([nH]1)N)N
Rotational constants A, B, C (GHz): 2.40728, 1.24676, 0.8732
Dipole moment mu (Debye): 1.1337
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.1619
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1369.7847
Zero-point vibrational energy (Hartree): 0.171597
Internal energy at 0 K (Hartree): -399.361086
Internal energy at 298.15 K (Hartree): -399.35075
Enthalpy at 298.15 K (Hartree): -399.349806
Free energy at 298.15 K (Hartree): -399.396958
Heat capacity at 298.15 K (cal/mol K): 37.272
Atomization energy at 0 K (kcal/mol): -1898.759402812
Atomization energy at 298.15 K (kcal/mol): -1910.0482897221
Atomization enthalpy at 298.15 K (kcal/mol): -1921.310193745
Atomization free energy at 298.15 K (kcal/mol): -1764.660729512