Molecule SMILES: CC1=NC2CC2(N1)C#N
Rotational constants A, B, C (GHz): 3.53438, 1.26181, 1.05289
Dipole moment mu (Debye): 3.2251
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1137.5248
Zero-point vibrational energy (Hartree): 0.124957
Internal energy at 0 K (Hartree): -396.948459
Internal energy at 298.15 K (Hartree): -396.940365
Enthalpy at 298.15 K (Hartree): -396.939421
Free energy at 298.15 K (Hartree): -396.980997
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1640.5174864971
Atomization energy at 298.15 K (kcal/mol): -1649.659037609
Atomization enthalpy at 298.15 K (kcal/mol): -1658.548957612
Atomization free energy at 298.15 K (kcal/mol): -1531.068621735