Molecule SMILES: OC1CC(C1)(C#C)C#N
Rotational constants A, B, C (GHz): 2.31651, 1.30776, 0.96436
Dipole moment mu (Debye): 2.6997
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1212.2624
Zero-point vibrational energy (Hartree): 0.122539
Internal energy at 0 K (Hartree): -400.708418
Internal energy at 298.15 K (Hartree): -400.699554
Enthalpy at 298.15 K (Hartree): -400.69861
Free energy at 298.15 K (Hartree): -400.74202
Heat capacity at 298.15 K (cal/mol K): 33.123
Atomization energy at 0 K (kcal/mol): -1650.7647084671
Atomization energy at 298.15 K (kcal/mol): -1659.4237051581
Atomization enthalpy at 298.15 K (kcal/mol): -1668.313625161
Atomization free energy at 298.15 K (kcal/mol): -1542.3437034471