Molecule SMILES: COC1(CC1C#N)C#N
Rotational constants A, B, C (GHz): 2.56925, 1.25633, 1.0141
Dipole moment mu (Debye): 3.4973
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2984
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1177.4696
Zero-point vibrational energy (Hartree): 0.110961
Internal energy at 0 K (Hartree): -416.801057
Internal energy at 298.15 K (Hartree): -416.792036
Enthalpy at 298.15 K (Hartree): -416.791092
Free energy at 298.15 K (Hartree): -416.835171
Heat capacity at 298.15 K (cal/mol K): 31.584
Atomization energy at 0 K (kcal/mol): -1560.2923433741
Atomization energy at 298.15 K (kcal/mol): -1567.963640899
Atomization enthalpy at 298.15 K (kcal/mol): -1576.260564897
Atomization free energy at 298.15 K (kcal/mol): -1458.569996929