Molecule SMILES: OC1CC1(CC#N)C#C
Rotational constants A, B, C (GHz): 1.97923, 1.40702, 0.97293
Dipole moment mu (Debye): 4.5482
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1218.2443
Zero-point vibrational energy (Hartree): 0.121681
Internal energy at 0 K (Hartree): -400.70824
Internal energy at 298.15 K (Hartree): -400.698918
Enthalpy at 298.15 K (Hartree): -400.697974
Free energy at 298.15 K (Hartree): -400.742689
Heat capacity at 298.15 K (cal/mol K): 34.024
Atomization energy at 0 K (kcal/mol): -1650.6530118651
Atomization energy at 298.15 K (kcal/mol): -1659.0246094341
Atomization enthalpy at 298.15 K (kcal/mol): -1667.914529437
Atomization free energy at 298.15 K (kcal/mol): -1542.763506968