Molecule SMILES: CCn1cc(nc1)N
Rotational constants A, B, C (GHz): 5.29384, 1.30148, 1.12796
Dipole moment mu (Debye): 3.2315
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1079.0587
Zero-point vibrational energy (Hartree): 0.144116
Internal energy at 0 K (Hartree): -360.082389
Internal energy at 298.15 K (Hartree): -360.074344
Enthalpy at 298.15 K (Hartree): -360.0734
Free energy at 298.15 K (Hartree): -360.115083
Heat capacity at 298.15 K (cal/mol K): 29.573
Atomization energy at 0 K (kcal/mol): -1628.065197901
Atomization energy at 298.15 K (kcal/mol): -1638.125422189
Atomization enthalpy at 298.15 K (kcal/mol): -1647.608965706
Atomization free energy at 298.15 K (kcal/mol): -1514.470381176