Molecule SMILES: CC12CC3C=CC1CN23
Rotational constants A, B, C (GHz): 2.82663, 1.93383, 1.65999
Dipole moment mu (Debye): 1.3393
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 923.8598
Zero-point vibrational energy (Hartree): 0.173355
Internal energy at 0 K (Hartree): -365.969687
Internal energy at 298.15 K (Hartree): -365.962687
Enthalpy at 298.15 K (Hartree): -365.961743
Free energy at 298.15 K (Hartree): -366.000372
Heat capacity at 298.15 K (cal/mol K): 30.026
Atomization energy at 0 K (kcal/mol): -1950.7039703231
Atomization energy at 298.15 K (kcal/mol): -1964.0874822751
Atomization enthalpy at 298.15 K (kcal/mol): -1975.349386298
Atomization free energy at 298.15 K (kcal/mol): -1813.9666216781