Molecule SMILES: COC(C#N)C(C)C=O
Rotational constants A, B, C (GHz): 2.26529, 1.20209, 0.82639
Dipole moment mu (Debye): 4.8805
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1370.1077
Zero-point vibrational energy (Hartree): 0.14371
Internal energy at 0 K (Hartree): -439.091295
Internal energy at 298.15 K (Hartree): -439.080758
Enthalpy at 298.15 K (Hartree): -439.079814
Free energy at 298.15 K (Hartree): -439.12801
Heat capacity at 298.15 K (cal/mol K): 35.521
Atomization energy at 0 K (kcal/mol): -1754.004999183
Atomization energy at 298.15 K (kcal/mol): -1763.390651296
Atomization enthalpy at 298.15 K (kcal/mol): -1773.466563309
Atomization free energy at 298.15 K (kcal/mol): -1633.9104442361