Molecule SMILES: CC12C3C1C1=CCN2C31
Rotational constants A, B, C (GHz): 2.94684, 2.03483, 1.7341
Dipole moment mu (Debye): 1.1962
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 869.4944
Zero-point vibrational energy (Hartree): 0.147611
Internal energy at 0 K (Hartree): -364.668457
Internal energy at 298.15 K (Hartree): -364.661455
Enthalpy at 298.15 K (Hartree): -364.66051
Free energy at 298.15 K (Hartree): -364.699235
Heat capacity at 298.15 K (cal/mol K): 29.106
Atomization energy at 0 K (kcal/mol): -1762.022054167
Atomization energy at 298.15 K (kcal/mol): -1773.6272056131
Atomization enthalpy at 298.15 K (kcal/mol): -1783.702490117
Atomization free energy at 298.15 K (kcal/mol): -1638.7140256311