Molecule SMILES: CC1C2C(N2C)C11CN1
Rotational constants A, B, C (GHz): 2.59539, 1.40701, 1.10919
Dipole moment mu (Debye): 1.2857
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1198.8152
Zero-point vibrational energy (Hartree): 0.182108
Internal energy at 0 K (Hartree): -383.191008
Internal energy at 298.15 K (Hartree): -383.182201
Enthalpy at 298.15 K (Hartree): -383.181256
Free energy at 298.15 K (Hartree): -383.223978
Heat capacity at 298.15 K (cal/mol K): 34.364
Atomization energy at 0 K (kcal/mol): -1940.638098454
Atomization energy at 298.15 K (kcal/mol): -1953.7756268781
Atomization enthalpy at 298.15 K (kcal/mol): -1965.629899397
Atomization free energy at 298.15 K (kcal/mol): -1798.341020069