Molecule SMILES: CC#CC(=N)OC(C)=O
Rotational constants A, B, C (GHz): 3.79814, 0.77271, 0.64725
Dipole moment mu (Debye): 3.9259
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1699.0141
Zero-point vibrational energy (Hartree): 0.120382
Internal energy at 0 K (Hartree): -437.901936
Internal energy at 298.15 K (Hartree): -437.891535
Enthalpy at 298.15 K (Hartree): -437.890591
Free energy at 298.15 K (Hartree): -437.940409
Heat capacity at 298.15 K (cal/mol K): 34.12
Atomization energy at 0 K (kcal/mol): -1635.523142366
Atomization energy at 298.15 K (kcal/mol): -1643.217030215
Atomization enthalpy at 298.15 K (kcal/mol): -1652.106950218
Atomization free energy at 298.15 K (kcal/mol): -1529.902710013