Molecule SMILES: CC1CN1C(C#C)C#N
Rotational constants A, B, C (GHz): 2.15323, 1.41268, 0.9381
Dipole moment mu (Debye): 4.7225
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1246.8006
Zero-point vibrational energy (Hartree): 0.133409
Internal energy at 0 K (Hartree): -380.804082
Internal energy at 298.15 K (Hartree): -380.794654
Enthalpy at 298.15 K (Hartree): -380.79371
Free energy at 298.15 K (Hartree): -380.838662
Heat capacity at 298.15 K (cal/mol K): 34.065
Atomization energy at 0 K (kcal/mol): -1698.523790948
Atomization energy at 298.15 K (kcal/mol): -1707.717425307
Atomization enthalpy at 298.15 K (kcal/mol): -1717.200341315
Atomization free energy at 298.15 K (kcal/mol): -1583.978925597