Molecule SMILES: CC(C#N)C1(O)COC1
Rotational constants A, B, C (GHz): 2.49715, 1.29066, 1.12774
Dipole moment mu (Debye): 3.7964
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1156.3265
Zero-point vibrational energy (Hartree): 0.145869
Internal energy at 0 K (Hartree): -439.074678
Internal energy at 298.15 K (Hartree): -439.065309
Enthalpy at 298.15 K (Hartree): -439.064365
Free energy at 298.15 K (Hartree): -439.108896
Heat capacity at 298.15 K (cal/mol K): 33.952
Atomization energy at 0 K (kcal/mol): -1743.5776821301
Atomization energy at 298.15 K (kcal/mol): -1753.6962647551
Atomization enthalpy at 298.15 K (kcal/mol): -1763.772176768
Atomization free energy at 298.15 K (kcal/mol): -1621.91623721