Molecule SMILES: CC1C2C3C(CN13)N2C
Rotational constants A, B, C (GHz): 2.27538, 1.99167, 1.54614
Dipole moment mu (Debye): 1.2064
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.1874
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 988.5352
Zero-point vibrational energy (Hartree): 0.183768
Internal energy at 0 K (Hartree): -383.19015
Internal energy at 298.15 K (Hartree): -383.182217
Enthalpy at 298.15 K (Hartree): -383.181273
Free energy at 298.15 K (Hartree): -383.222076
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1940.0996957321
Atomization energy at 298.15 K (kcal/mol): -1953.7856670221
Atomization enthalpy at 298.15 K (kcal/mol): -1965.64056705
Atomization free energy at 298.15 K (kcal/mol): -1797.1474979511