Molecule SMILES: CCCn1cncc1C
Rotational constants A, B, C (GHz): 3.03757, 1.05398, 0.84081
Dipole moment mu (Debye): 4.2061
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1434.8293
Zero-point vibrational energy (Hartree): 0.183488
Internal energy at 0 K (Hartree): -383.322161
Internal energy at 298.15 K (Hartree): -383.312644
Enthalpy at 298.15 K (Hartree): -383.3117
Free energy at 298.15 K (Hartree): -383.357207
Heat capacity at 298.15 K (cal/mol K): 34.421
Atomization energy at 0 K (kcal/mol): -2022.937786331
Atomization energy at 298.15 K (kcal/mol): -2035.629783365
Atomization enthalpy at 298.15 K (kcal/mol): -2047.484683393
Atomization free energy at 298.15 K (kcal/mol): -1881.94341663