Molecule SMILES: CC1N2C3C=CC1(C)C23
Rotational constants A, B, C (GHz): 2.16387, 1.98029, 1.68497
Dipole moment mu (Debye): 1.528
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 969.2295
Zero-point vibrational energy (Hartree): 0.171323
Internal energy at 0 K (Hartree): -365.975105
Internal energy at 298.15 K (Hartree): -365.967228
Enthalpy at 298.15 K (Hartree): -365.966284
Free energy at 298.15 K (Hartree): -366.006738
Heat capacity at 298.15 K (cal/mol K): 32.146
Atomization energy at 0 K (kcal/mol): -1954.103814085
Atomization energy at 298.15 K (kcal/mol): -1966.937000644
Atomization enthalpy at 298.15 K (kcal/mol): -1978.198904667
Atomization free energy at 298.15 K (kcal/mol): -1817.961343972