Molecule SMILES: CC12CC3C(CC1)N3C2
Rotational constants A, B, C (GHz): 2.71875, 1.78899, 1.51658
Dipole moment mu (Debye): 1.6699
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 997.8368
Zero-point vibrational energy (Hartree): 0.198148
Internal energy at 0 K (Hartree): -367.22382
Internal energy at 298.15 K (Hartree): -367.216372
Enthalpy at 298.15 K (Hartree): -367.215428
Free energy at 298.15 K (Hartree): -367.255122
Heat capacity at 298.15 K (cal/mol K): 31.269
Atomization energy at 0 K (kcal/mol): -2109.832095106
Atomization energy at 298.15 K (kcal/mol): -2124.7115885141
Atomization enthalpy at 298.15 K (kcal/mol): -2137.159484547
Atomization free energy at 298.15 K (kcal/mol): -1960.110957742