Molecule SMILES: CCCCc1[nH]ccn1
Rotational constants A, B, C (GHz): 5.16894, 0.66651, 0.6475
Dipole moment mu (Debye): 3.3842
Isotropic polarizability alpha (Bohr^3): 85.89
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1819.5661
Zero-point vibrational energy (Hartree): 0.184144
Internal energy at 0 K (Hartree): -383.324199
Internal energy at 298.15 K (Hartree): -383.314838
Enthalpy at 298.15 K (Hartree): -383.313894
Free energy at 298.15 K (Hartree): -383.359895
Heat capacity at 298.15 K (cal/mol K): 33.982
Atomization energy at 0 K (kcal/mol): -2024.2166496731
Atomization energy at 298.15 K (kcal/mol): -2037.0065381111
Atomization enthalpy at 298.15 K (kcal/mol): -2048.861438139
Atomization free energy at 298.15 K (kcal/mol): -1883.6301608221