Molecule SMILES: CC12CC3C4CN1C2C34
Rotational constants A, B, C (GHz): 3.15529, 1.82466, 1.6016
Dipole moment mu (Debye): 1.5047
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 933.094
Zero-point vibrational energy (Hartree): 0.174313
Internal energy at 0 K (Hartree): -366.010045
Internal energy at 298.15 K (Hartree): -366.00325
Enthalpy at 298.15 K (Hartree): -366.002306
Free energy at 298.15 K (Hartree): -366.040662
Heat capacity at 298.15 K (cal/mol K): 29.021
Atomization energy at 0 K (kcal/mol): -1976.0289785451
Atomization energy at 298.15 K (kcal/mol): -1989.5411298421
Atomization enthalpy at 298.15 K (kcal/mol): -2000.803033865
Atomization free energy at 298.15 K (kcal/mol): -1839.2489592881