Molecule SMILES: CN=C1CC2(CN12)C#C
Rotational constants A, B, C (GHz): 4.55693, 0.98846, 0.90027
Dipole moment mu (Debye): 3.0252
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1315.6531
Zero-point vibrational energy (Hartree): 0.133972
Internal energy at 0 K (Hartree): -380.790475
Internal energy at 298.15 K (Hartree): -380.781754
Enthalpy at 298.15 K (Hartree): -380.78081
Free energy at 298.15 K (Hartree): -380.823821
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1689.985275985
Atomization energy at 298.15 K (kcal/mol): -1699.622559207
Atomization enthalpy at 298.15 K (kcal/mol): -1709.105475215
Atomization free energy at 298.15 K (kcal/mol): -1574.6660645281