Molecule SMILES: OC1CC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.73386, 1.91074, 1.34644
Dipole moment mu (Debye): 3.7737
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 899.61
Zero-point vibrational energy (Hartree): 0.09314
Internal energy at 0 K (Hartree): -361.417376
Internal energy at 298.15 K (Hartree): -361.409353
Enthalpy at 298.15 K (Hartree): -361.408409
Free energy at 298.15 K (Hartree): -361.449553
Heat capacity at 298.15 K (cal/mol K): 29.189
Atomization energy at 0 K (kcal/mol): -1372.323904951
Atomization energy at 298.15 K (kcal/mol): -1378.84435097
Atomization enthalpy at 298.15 K (kcal/mol): -1385.955910467
Atomization free energy at 298.15 K (kcal/mol): -1285.506779783