Molecule SMILES: COC1CC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.29828, 0.89859, 0.83993
Dipole moment mu (Debye): 3.7849
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1397.7505
Zero-point vibrational energy (Hartree): 0.147846
Internal energy at 0 K (Hartree): -401.961188
Internal energy at 298.15 K (Hartree): -401.952387
Enthalpy at 298.15 K (Hartree): -401.951442
Free energy at 298.15 K (Hartree): -401.995603
Heat capacity at 298.15 K (cal/mol K): 31.697
Atomization energy at 0 K (kcal/mol): -1809.0375384831
Atomization energy at 298.15 K (kcal/mol): -1819.513173729
Atomization enthalpy at 298.15 K (kcal/mol): -1829.588458233
Atomization free energy at 298.15 K (kcal/mol): -1687.755736508