Molecule SMILES: CC12C3CC1(C)N=CN23
Rotational constants A, B, C (GHz): 2.22988, 2.07808, 1.66736
Dipole moment mu (Debye): 2.0068
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 942.8771
Zero-point vibrational energy (Hartree): 0.159589
Internal energy at 0 K (Hartree): -382.045456
Internal energy at 298.15 K (Hartree): -382.037604
Enthalpy at 298.15 K (Hartree): -382.03666
Free energy at 298.15 K (Hartree): -382.07713
Heat capacity at 298.15 K (cal/mol K): 31.393
Atomization energy at 0 K (kcal/mol): -1849.6455284001
Atomization energy at 298.15 K (kcal/mol): -1861.6052224311
Atomization enthalpy at 298.15 K (kcal/mol): -1872.274130449
Atomization free energy at 298.15 K (kcal/mol): -1719.9061601231