Molecule SMILES: CCC1C2C3C=CC2N13
Rotational constants A, B, C (GHz): 4.75284, 1.12832, 1.09716
Dipole moment mu (Debye): 1.5106
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1195.7604
Zero-point vibrational energy (Hartree): 0.172332
Internal energy at 0 K (Hartree): -365.931527
Internal energy at 298.15 K (Hartree): -365.923955
Enthalpy at 298.15 K (Hartree): -365.923011
Free energy at 298.15 K (Hartree): -365.963611
Heat capacity at 298.15 K (cal/mol K): 30.527
Atomization energy at 0 K (kcal/mol): -1926.7582268831
Atomization energy at 298.15 K (kcal/mol): -1939.7828036871
Atomization enthalpy at 298.15 K (kcal/mol): -1951.04470771
Atomization free energy at 298.15 K (kcal/mol): -1790.8987633291