Molecule SMILES: C1N2C3C=CCC=C1C23
Rotational constants A, B, C (GHz): 3.01575, 1.89276, 1.43597
Dipole moment mu (Debye): 1.7599
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 934.1158
Zero-point vibrational energy (Hartree): 0.150103
Internal energy at 0 K (Hartree): -364.732664
Internal energy at 298.15 K (Hartree): -364.725936
Enthalpy at 298.15 K (Hartree): -364.724992
Free energy at 298.15 K (Hartree): -364.763274
Heat capacity at 298.15 K (cal/mol K): 28.233
Atomization energy at 0 K (kcal/mol): -1802.31252453
Atomization energy at 298.15 K (kcal/mol): -1814.089613442
Atomization enthalpy at 298.15 K (kcal/mol): -1824.165525455
Atomization free energy at 298.15 K (kcal/mol): -1678.899074482