Molecule SMILES: CCC1C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.0634, 1.2726, 1.25413
Dipole moment mu (Debye): 2.0299
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1098.9048
Zero-point vibrational energy (Hartree): 0.172707
Internal energy at 0 K (Hartree): -365.93035
Internal energy at 298.15 K (Hartree): -365.923057
Enthalpy at 298.15 K (Hartree): -365.922113
Free energy at 298.15 K (Hartree): -365.962257
Heat capacity at 298.15 K (cal/mol K): 29.382
Atomization energy at 0 K (kcal/mol): -1926.01964879
Atomization energy at 298.15 K (kcal/mol): -1939.2193006051
Atomization enthalpy at 298.15 K (kcal/mol): -1950.481204628
Atomization free energy at 298.15 K (kcal/mol): -1790.0491161431