Molecule SMILES: CC1C2C3(C)CN3C12C
Rotational constants A, B, C (GHz): 2.26192, 1.58194, 1.24773
Dipole moment mu (Debye): 1.4562
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1161.9905
Zero-point vibrational energy (Hartree): 0.192726
Internal energy at 0 K (Hartree): -367.13407
Internal energy at 298.15 K (Hartree): -367.124742
Enthalpy at 298.15 K (Hartree): -367.123798
Free energy at 298.15 K (Hartree): -367.167415
Heat capacity at 298.15 K (cal/mol K): 36.425
Atomization energy at 0 K (kcal/mol): -2053.5131623561
Atomization energy at 298.15 K (kcal/mol): -2067.2129388441
Atomization enthalpy at 298.15 K (kcal/mol): -2079.660834877
Atomization free energy at 298.15 K (kcal/mol): -1905.0740258791