Molecule SMILES: CC1C2C3C(N12)C3(C)C
Rotational constants A, B, C (GHz): 3.65101, 1.22734, 1.0785
Dipole moment mu (Debye): 1.5317
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1231.024
Zero-point vibrational energy (Hartree): 0.193374
Internal energy at 0 K (Hartree): -367.157431
Internal energy at 298.15 K (Hartree): -367.148426
Enthalpy at 298.15 K (Hartree): -367.147482
Free energy at 298.15 K (Hartree): -367.190326
Heat capacity at 298.15 K (cal/mol K): 35.498
Atomization energy at 0 K (kcal/mol): -2068.172400105
Atomization energy at 298.15 K (kcal/mol): -2082.074862
Atomization enthalpy at 298.15 K (kcal/mol): -2094.522758033
Atomization free energy at 298.15 K (kcal/mol): -1919.4508845781