Molecule SMILES: CCCn1ccnc1C
Rotational constants A, B, C (GHz): 3.09229, 1.04967, 0.842
Dipole moment mu (Debye): 3.9162
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1434.7555
Zero-point vibrational energy (Hartree): 0.1833
Internal energy at 0 K (Hartree): -383.324262
Internal energy at 298.15 K (Hartree): -383.314712
Enthalpy at 298.15 K (Hartree): -383.313768
Free energy at 298.15 K (Hartree): -383.35943
Heat capacity at 298.15 K (cal/mol K): 34.559
Atomization energy at 0 K (kcal/mol): -2024.25618274
Atomization energy at 298.15 K (kcal/mol): -2036.927471977
Atomization enthalpy at 298.15 K (kcal/mol): -2048.782372005
Atomization free energy at 298.15 K (kcal/mol): -1883.338369137