Molecule SMILES: COC1C(O)C1C#N
Rotational constants A, B, C (GHz): 3.06843, 1.64427, 1.41924
Dipole moment mu (Debye): 5.1036
Isotropic polarizability alpha (Bohr^3): 62.64
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 929.8366
Zero-point vibrational energy (Hartree): 0.117371
Internal energy at 0 K (Hartree): -399.773628
Internal energy at 298.15 K (Hartree): -399.765304
Enthalpy at 298.15 K (Hartree): -399.76436
Free energy at 298.15 K (Hartree): -399.806621
Heat capacity at 298.15 K (cal/mol K): 29.321
Atomization energy at 0 K (kcal/mol): -1458.856768542
Atomization energy at 298.15 K (kcal/mol): -1466.9648123311
Atomization enthalpy at 298.15 K (kcal/mol): -1475.262363838
Atomization free energy at 298.15 K (kcal/mol): -1358.924705274