Molecule SMILES: CCNc1ccccn1
Rotational constants A, B, C (GHz): 4.94582, 0.90946, 0.77669
Dipole moment mu (Debye): 1.9702
Isotropic polarizability alpha (Bohr^3): 88.82
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1481.7447
Zero-point vibrational energy (Hartree): 0.1617
Internal energy at 0 K (Hartree): -382.139517
Internal energy at 298.15 K (Hartree): -382.131003
Enthalpy at 298.15 K (Hartree): -382.130059
Free energy at 298.15 K (Hartree): -382.173297
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1908.669652449
Atomization energy at 298.15 K (kcal/mol): -1920.213935522
Atomization enthalpy at 298.15 K (kcal/mol): -1930.88284354
Atomization free energy at 298.15 K (kcal/mol): -1780.251818126