Molecule SMILES: CC1(NC2CNC12)C#N
Rotational constants A, B, C (GHz): 3.23941, 1.32347, 1.19258
Dipole moment mu (Debye): 3.5223
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 1090.9738
Zero-point vibrational energy (Hartree): 0.148693
Internal energy at 0 K (Hartree): -398.089813
Internal energy at 298.15 K (Hartree): -398.081595
Enthalpy at 298.15 K (Hartree): -398.080651
Free energy at 298.15 K (Hartree): -398.122359
Heat capacity at 298.15 K (cal/mol K): 31.68
Atomization energy at 0 K (kcal/mol): -1728.875773769
Atomization energy at 298.15 K (kcal/mol): -1739.716619253
Atomization enthalpy at 298.15 K (kcal/mol): -1749.792531266
Atomization free energy at 298.15 K (kcal/mol): -1606.060967307