Molecule SMILES: CCCc1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.1435, 0.98538, 0.78792
Dipole moment mu (Debye): 4.8309
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1471.4829
Zero-point vibrational energy (Hartree): 0.16024
Internal energy at 0 K (Hartree): -415.39399
Internal energy at 298.15 K (Hartree): -415.384522
Enthalpy at 298.15 K (Hartree): -415.383578
Free energy at 298.15 K (Hartree): -415.429485
Heat capacity at 298.15 K (cal/mol K): 33.9
Atomization energy at 0 K (kcal/mol): -1770.802787604
Atomization energy at 298.15 K (kcal/mol): -1781.7471720731
Atomization enthalpy at 298.15 K (kcal/mol): -1792.416080091
Atomization free energy at 298.15 K (kcal/mol): -1642.8449173781