Molecule SMILES: C1C2N1C13CC21C=CC3
Rotational constants A, B, C (GHz): 3.65387, 1.67217, 1.58871
Dipole moment mu (Debye): 1.2027
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 911.3839
Zero-point vibrational energy (Hartree): 0.149634
Internal energy at 0 K (Hartree): -364.717464
Internal energy at 298.15 K (Hartree): -364.710942
Enthalpy at 298.15 K (Hartree): -364.709998
Free energy at 298.15 K (Hartree): -364.747767
Heat capacity at 298.15 K (cal/mol K): 28.094
Atomization energy at 0 K (kcal/mol): -1792.77438773
Atomization energy at 298.15 K (kcal/mol): -1804.680743496
Atomization enthalpy at 298.15 K (kcal/mol): -1814.756655509
Atomization free energy at 298.15 K (kcal/mol): -1669.168292419