Molecule SMILES: OC1(CC1CC#N)C#C
Rotational constants A, B, C (GHz): 4.2222, 0.83869, 0.78847
Dipole moment mu (Debye): 4.3547
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1424.1036
Zero-point vibrational energy (Hartree): 0.121656
Internal energy at 0 K (Hartree): -400.709557
Internal energy at 298.15 K (Hartree): -400.700247
Enthalpy at 298.15 K (Hartree): -400.699303
Free energy at 298.15 K (Hartree): -400.744062
Heat capacity at 298.15 K (cal/mol K): 33.987
Atomization energy at 0 K (kcal/mol): -1651.4794412181
Atomization energy at 298.15 K (kcal/mol): -1659.858568895
Atomization enthalpy at 298.15 K (kcal/mol): -1668.748488898
Atomization free energy at 298.15 K (kcal/mol): -1543.6250768251