Molecule SMILES: CC12CN=CN1C2C#C
Rotational constants A, B, C (GHz): 2.50728, 1.68488, 1.35189
Dipole moment mu (Debye): 1.8577
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1011.0367
Zero-point vibrational energy (Hartree): 0.13532
Internal energy at 0 K (Hartree): -380.822243
Internal energy at 298.15 K (Hartree): -380.814055
Enthalpy at 298.15 K (Hartree): -380.813111
Free energy at 298.15 K (Hartree): -380.854635
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1709.919981897
Atomization energy at 298.15 K (kcal/mol): -1719.891727416
Atomization enthalpy at 298.15 K (kcal/mol): -1729.374643424
Atomization free energy at 298.15 K (kcal/mol): -1594.002126854