Molecule SMILES: OC(C#N)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.03254, 1.40172, 1.24622
Dipole moment mu (Debye): 3.807
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1115.4581
Zero-point vibrational energy (Hartree): 0.121905
Internal energy at 0 K (Hartree): -400.705847
Internal energy at 298.15 K (Hartree): -400.696622
Enthalpy at 298.15 K (Hartree): -400.695678
Free energy at 298.15 K (Hartree): -400.739976
Heat capacity at 298.15 K (cal/mol K): 33.848
Atomization energy at 0 K (kcal/mol): -1649.151382828
Atomization energy at 298.15 K (kcal/mol): -1657.5838487701
Atomization enthalpy at 298.15 K (kcal/mol): -1666.473768773
Atomization free energy at 298.15 K (kcal/mol): -1541.061075051