Molecule SMILES: CCn1cc(nc1C)N
Rotational constants A, B, C (GHz): 2.66818, 1.25496, 0.91951
Dipole moment mu (Debye): 3.0517
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.1747
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1323.3375
Zero-point vibrational energy (Hartree): 0.171636
Internal energy at 0 K (Hartree): -399.379169
Internal energy at 298.15 K (Hartree): -399.369447
Enthalpy at 298.15 K (Hartree): -399.368503
Free energy at 298.15 K (Hartree): -399.413983
Heat capacity at 298.15 K (cal/mol K): 35.592
Atomization energy at 0 K (kcal/mol): -1910.106648059
Atomization energy at 298.15 K (kcal/mol): -1921.780825495
Atomization enthalpy at 298.15 K (kcal/mol): -1933.042729518
Atomization free energy at 298.15 K (kcal/mol): -1775.344070237