Molecule SMILES: COC1C(C)C1C#N
Rotational constants A, B, C (GHz): 2.32153, 2.0455, 1.41021
Dipole moment mu (Debye): 4.0995
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 956.4259
Zero-point vibrational energy (Hartree): 0.140811
Internal energy at 0 K (Hartree): -363.855756
Internal energy at 298.15 K (Hartree): -363.846984
Enthalpy at 298.15 K (Hartree): -363.846039
Free energy at 298.15 K (Hartree): -363.889126
Heat capacity at 298.15 K (cal/mol K): 30.838
Atomization energy at 0 K (kcal/mol): -1646.726060543
Atomization energy at 298.15 K (kcal/mol): -1656.330713297
Atomization enthalpy at 298.15 K (kcal/mol): -1665.813629305
Atomization free energy at 298.15 K (kcal/mol): -1533.915630068