Molecule SMILES: CC#CC1C(C#N)N1C
Rotational constants A, B, C (GHz): 2.27078, 1.14772, 0.95235
Dipole moment mu (Debye): 2.9745
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1324.158
Zero-point vibrational energy (Hartree): 0.133704
Internal energy at 0 K (Hartree): -380.827653
Internal energy at 298.15 K (Hartree): -380.817694
Enthalpy at 298.15 K (Hartree): -380.81675
Free energy at 298.15 K (Hartree): -380.864106
Heat capacity at 298.15 K (cal/mol K): 34.082
Atomization energy at 0 K (kcal/mol): -1713.3148055871
Atomization energy at 298.15 K (kcal/mol): -1722.1752326671
Atomization enthalpy at 298.15 K (kcal/mol): -1731.658148675
Atomization free energy at 298.15 K (kcal/mol): -1599.9452645931