Molecule SMILES: CC1(CN1CC#N)C#C
Rotational constants A, B, C (GHz): 3.73007, 0.8857, 0.81195
Dipole moment mu (Debye): 4.5257
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1416.2107
Zero-point vibrational energy (Hartree): 0.133199
Internal energy at 0 K (Hartree): -380.812651
Internal energy at 298.15 K (Hartree): -380.803175
Enthalpy at 298.15 K (Hartree): -380.802231
Free energy at 298.15 K (Hartree): -380.847314
Heat capacity at 298.15 K (cal/mol K): 34.411
Atomization energy at 0 K (kcal/mol): -1703.9009155691
Atomization energy at 298.15 K (kcal/mol): -1713.0644294961
Atomization enthalpy at 298.15 K (kcal/mol): -1722.547345504
Atomization free energy at 298.15 K (kcal/mol): -1589.408133465