Molecule SMILES: COC1C(O)C1(C)C#N
Rotational constants A, B, C (GHz): 2.17168, 1.29525, 1.06316
Dipole moment mu (Debye): 4.5566
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1214.7161
Zero-point vibrational energy (Hartree): 0.1451
Internal energy at 0 K (Hartree): -439.06902
Internal energy at 298.15 K (Hartree): -439.058981
Enthalpy at 298.15 K (Hartree): -439.058037
Free energy at 298.15 K (Hartree): -439.104033
Heat capacity at 298.15 K (cal/mol K): 35.434
Atomization energy at 0 K (kcal/mol): -1740.0272362081
Atomization energy at 298.15 K (kcal/mol): -1749.7253878031
Atomization enthalpy at 298.15 K (kcal/mol): -1759.801299816
Atomization free energy at 298.15 K (kcal/mol): -1618.864660943