Molecule SMILES: CC1NC(C#N)C11CN1
Rotational constants A, B, C (GHz): 2.35529, 1.42632, 1.08879
Dipole moment mu (Debye): 5.2707
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1160.3154
Zero-point vibrational energy (Hartree): 0.148069
Internal energy at 0 K (Hartree): -398.090566
Internal energy at 298.15 K (Hartree): -398.081913
Enthalpy at 298.15 K (Hartree): -398.080969
Free energy at 298.15 K (Hartree): -398.124062
Heat capacity at 298.15 K (cal/mol K): 32.304
Atomization energy at 0 K (kcal/mol): -1729.348288046
Atomization energy at 298.15 K (kcal/mol): -1739.916167115
Atomization enthalpy at 298.15 K (kcal/mol): -1749.992079128
Atomization free energy at 298.15 K (kcal/mol): -1607.129615134