Molecule SMILES: OC1(CC1)C(C#C)C#N
Rotational constants A, B, C (GHz): 1.93035, 1.72158, 1.0597
Dipole moment mu (Debye): 3.1974
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2746
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1130.0168
Zero-point vibrational energy (Hartree): 0.121704
Internal energy at 0 K (Hartree): -400.702477
Internal energy at 298.15 K (Hartree): -400.693385
Enthalpy at 298.15 K (Hartree): -400.692441
Free energy at 298.15 K (Hartree): -400.736305
Heat capacity at 298.15 K (cal/mol K): 33.838
Atomization energy at 0 K (kcal/mol): -1647.0366774981
Atomization energy at 298.15 K (kcal/mol): -1655.5526021371
Atomization enthalpy at 298.15 K (kcal/mol): -1664.44252214
Atomization free energy at 298.15 K (kcal/mol): -1538.7574895121