Molecule SMILES: CN1CC1(CC#C)C#N
Rotational constants A, B, C (GHz): 1.88538, 1.60533, 1.06562
Dipole moment mu (Debye): 4.7694
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1174.2051
Zero-point vibrational energy (Hartree): 0.133388
Internal energy at 0 K (Hartree): -380.81213
Internal energy at 298.15 K (Hartree): -380.802676
Enthalpy at 298.15 K (Hartree): -380.801732
Free energy at 298.15 K (Hartree): -380.846491
Heat capacity at 298.15 K (cal/mol K): 34.307
Atomization energy at 0 K (kcal/mol): -1703.5739833801
Atomization energy at 298.15 K (kcal/mol): -1712.7513025051
Atomization enthalpy at 298.15 K (kcal/mol): -1722.234218513
Atomization free energy at 298.15 K (kcal/mol): -1588.8916935581