Molecule SMILES: COC1C(OC)C1C#N
Rotational constants A, B, C (GHz): 2.18757, 1.3799, 1.05393
Dipole moment mu (Debye): 4.1458
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1219.7095
Zero-point vibrational energy (Hartree): 0.145206
Internal energy at 0 K (Hartree): -439.051117
Internal energy at 298.15 K (Hartree): -439.04131
Enthalpy at 298.15 K (Hartree): -439.040366
Free energy at 298.15 K (Hartree): -439.086199
Heat capacity at 298.15 K (cal/mol K): 34.021
Atomization energy at 0 K (kcal/mol): -1728.792942581
Atomization energy at 298.15 K (kcal/mol): -1738.636676264
Atomization enthalpy at 298.15 K (kcal/mol): -1748.712588277
Atomization free energy at 298.15 K (kcal/mol): -1607.673665437