Molecule SMILES: COC1(CC1C#N)C#C
Rotational constants A, B, C (GHz): 2.56204, 1.24969, 1.01055
Dipole moment mu (Debye): 5.0117
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1202.6499
Zero-point vibrational energy (Hartree): 0.121339
Internal energy at 0 K (Hartree): -400.697858
Internal energy at 298.15 K (Hartree): -400.68852
Enthalpy at 298.15 K (Hartree): -400.687576
Free energy at 298.15 K (Hartree): -400.73208
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -1644.1382134271
Atomization energy at 298.15 K (kcal/mol): -1652.499770852
Atomization enthalpy at 298.15 K (kcal/mol): -1661.389690855
Atomization free energy at 298.15 K (kcal/mol): -1536.1062639871