Molecule SMILES: c1c2n(nn1)CCCC2
Rotational constants A, B, C (GHz): 3.48727, 1.55757, 1.12557
Dipole moment mu (Debye): 5.3563
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1061.1125
Zero-point vibrational energy (Hartree): 0.152562
Internal energy at 0 K (Hartree): -398.15611
Internal energy at 298.15 K (Hartree): -398.149216
Enthalpy at 298.15 K (Hartree): -398.148272
Free energy at 298.15 K (Hartree): -398.187488
Heat capacity at 298.15 K (cal/mol K): 27.214
Atomization energy at 0 K (kcal/mol): -1770.477737942
Atomization energy at 298.15 K (kcal/mol): -1782.1494053421
Atomization enthalpy at 298.15 K (kcal/mol): -1792.225317355
Atomization free energy at 298.15 K (kcal/mol): -1646.930000968