Molecule SMILES: CCCCc1c[nH]cn1
Rotational constants A, B, C (GHz): 5.289, 0.66334, 0.63134
Dipole moment mu (Debye): 3.3169
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1836.0169
Zero-point vibrational energy (Hartree): 0.184097
Internal energy at 0 K (Hartree): -383.322857
Internal energy at 298.15 K (Hartree): -383.313527
Enthalpy at 298.15 K (Hartree): -383.312583
Free energy at 298.15 K (Hartree): -383.358166
Heat capacity at 298.15 K (cal/mol K): 34.028
Atomization energy at 0 K (kcal/mol): -2023.3745325951
Atomization energy at 298.15 K (kcal/mol): -2036.1838738121
Atomization enthalpy at 298.15 K (kcal/mol): -2048.03877384
Atomization free energy at 298.15 K (kcal/mol): -1882.5451977611