Molecule SMILES: CC1C2(C)NC2C11CN1
Rotational constants A, B, C (GHz): 2.66123, 1.41025, 1.2014
Dipole moment mu (Debye): 1.6372
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1154.5433
Zero-point vibrational energy (Hartree): 0.182388
Internal energy at 0 K (Hartree): -383.204027
Internal energy at 298.15 K (Hartree): -383.195118
Enthalpy at 298.15 K (Hartree): -383.194174
Free energy at 298.15 K (Hartree): -383.237051
Heat capacity at 298.15 K (cal/mol K): 34.767
Atomization energy at 0 K (kcal/mol): -1948.807638125
Atomization energy at 298.15 K (kcal/mol): -1961.881160631
Atomization enthalpy at 298.15 K (kcal/mol): -1973.736060659
Atomization free energy at 298.15 K (kcal/mol): -1806.544445226