Molecule SMILES: CCc1c(c(n[nH]1)C)N
Rotational constants A, B, C (GHz): 2.94628, 1.1926, 0.91686
Dipole moment mu (Debye): 1.8407
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1335.8654
Zero-point vibrational energy (Hartree): 0.171348
Internal energy at 0 K (Hartree): -399.361117
Internal energy at 298.15 K (Hartree): -399.350895
Enthalpy at 298.15 K (Hartree): -399.349951
Free energy at 298.15 K (Hartree): -399.397147
Heat capacity at 298.15 K (cal/mol K): 36.111
Atomization energy at 0 K (kcal/mol): -1898.778855591
Atomization energy at 298.15 K (kcal/mol): -1910.139278527
Atomization enthalpy at 298.15 K (kcal/mol): -1921.40118255
Atomization free energy at 298.15 K (kcal/mol): -1764.7793287131