Molecule SMILES: CC(C#C)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.74594, 1.33321, 1.01382
Dipole moment mu (Debye): 4.6891
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1170.1594
Zero-point vibrational energy (Hartree): 0.13441
Internal energy at 0 K (Hartree): -380.822422
Internal energy at 298.15 K (Hartree): -380.813171
Enthalpy at 298.15 K (Hartree): -380.812227
Free energy at 298.15 K (Hartree): -380.856403
Heat capacity at 298.15 K (cal/mol K): 34.088
Atomization energy at 0 K (kcal/mol): -1710.0323060081
Atomization energy at 298.15 K (kcal/mol): -1719.3370094601
Atomization enthalpy at 298.15 K (kcal/mol): -1728.819925468
Atomization free energy at 298.15 K (kcal/mol): -1595.1115627661