Molecule SMILES: CC1NC1C(C#C)C#N
Rotational constants A, B, C (GHz): 2.1482, 1.31574, 0.89739
Dipole moment mu (Debye): 4.6693
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1292.3502
Zero-point vibrational energy (Hartree): 0.13423
Internal energy at 0 K (Hartree): -380.818601
Internal energy at 298.15 K (Hartree): -380.809108
Enthalpy at 298.15 K (Hartree): -380.808164
Free energy at 298.15 K (Hartree): -380.853545
Heat capacity at 298.15 K (cal/mol K): 34.052
Atomization energy at 0 K (kcal/mol): -1707.634594119
Atomization energy at 298.15 K (kcal/mol): -1716.787440393
Atomization enthalpy at 298.15 K (kcal/mol): -1726.270356401
Atomization free energy at 298.15 K (kcal/mol): -1593.318142044