Molecule SMILES: CCCn1nccn1
Rotational constants A, B, C (GHz): 6.5716, 1.1299, 1.04821
Dipole moment mu (Debye): 0.7555
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1155.6019
Zero-point vibrational energy (Hartree): 0.144267
Internal energy at 0 K (Hartree): -360.057558
Internal energy at 298.15 K (Hartree): -360.049812
Enthalpy at 298.15 K (Hartree): -360.048868
Free energy at 298.15 K (Hartree): -360.090968
Heat capacity at 298.15 K (cal/mol K): 27.229
Atomization energy at 0 K (kcal/mol): -1612.483521922
Atomization energy at 298.15 K (kcal/mol): -1622.731371401
Atomization enthalpy at 298.15 K (kcal/mol): -1632.214914918
Atomization free energy at 298.15 K (kcal/mol): -1499.338001641