Molecule SMILES: CC12C3C=CC1=CCN23
Rotational constants A, B, C (GHz): 2.32145, 2.16961, 1.70953
Dipole moment mu (Debye): 1.2726
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 906.0669
Zero-point vibrational energy (Hartree): 0.148094
Internal energy at 0 K (Hartree): -364.727959
Internal energy at 298.15 K (Hartree): -364.72067
Enthalpy at 298.15 K (Hartree): -364.719725
Free energy at 298.15 K (Hartree): -364.759081
Heat capacity at 298.15 K (cal/mol K): 29.702
Atomization energy at 0 K (kcal/mol): -1799.3600946851
Atomization energy at 298.15 K (kcal/mol): -1810.7851510481
Atomization enthalpy at 298.15 K (kcal/mol): -1820.860435552
Atomization free energy at 298.15 K (kcal/mol): -1676.2679292451