Molecule SMILES: COC1(CC1C#C)C#N
Rotational constants A, B, C (GHz): 2.55906, 1.24565, 1.00879
Dipole moment mu (Debye): 3.3943
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1206.9663
Zero-point vibrational energy (Hartree): 0.121289
Internal energy at 0 K (Hartree): -400.696227
Internal energy at 298.15 K (Hartree): -400.686858
Enthalpy at 298.15 K (Hartree): -400.685914
Free energy at 298.15 K (Hartree): -400.73049
Heat capacity at 298.15 K (cal/mol K): 33.64
Atomization energy at 0 K (kcal/mol): -1643.1147462481
Atomization energy at 298.15 K (kcal/mol): -1651.456850894
Atomization enthalpy at 298.15 K (kcal/mol): -1660.346770897
Atomization free energy at 298.15 K (kcal/mol): -1535.108524677