Molecule SMILES: CCn1ccnc1
Rotational constants A, B, C (GHz): 6.90896, 1.94575, 1.696
Dipole moment mu (Debye): 4.0161
Isotropic polarizability alpha (Bohr^3): 62.11
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 758.3035
Zero-point vibrational energy (Hartree): 0.12739
Internal energy at 0 K (Hartree): -304.738393
Internal energy at 298.15 K (Hartree): -304.731835
Enthalpy at 298.15 K (Hartree): -304.730891
Free energy at 298.15 K (Hartree): -304.769404
Heat capacity at 298.15 K (cal/mol K): 23.624
Atomization energy at 0 K (kcal/mol): -1464.999454143
Atomization energy at 298.15 K (kcal/mol): -1474.215678826
Atomization enthalpy at 298.15 K (kcal/mol): -1482.513857842
Atomization free energy at 298.15 K (kcal/mol): -1366.469245981