Molecule SMILES: COC1C(C#N)C1(C)O
Rotational constants A, B, C (GHz): 1.9488, 1.48416, 1.08321
Dipole moment mu (Debye): 3.0164
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1191.2903
Zero-point vibrational energy (Hartree): 0.144534
Internal energy at 0 K (Hartree): -439.073322
Internal energy at 298.15 K (Hartree): -439.063354
Enthalpy at 298.15 K (Hartree): -439.06241
Free energy at 298.15 K (Hartree): -439.107989
Heat capacity at 298.15 K (cal/mol K): 35.754
Atomization energy at 0 K (kcal/mol): -1742.7267799261
Atomization energy at 298.15 K (kcal/mol): -1752.4694846601
Atomization enthalpy at 298.15 K (kcal/mol): -1762.545396673
Atomization free energy at 298.15 K (kcal/mol): -1621.3470865471