Molecule SMILES: CN=COCC(=O)C#C
Rotational constants A, B, C (GHz): 5.39268, 0.69304, 0.64926
Dipole moment mu (Debye): 4.4968
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0733
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1697.4959
Zero-point vibrational energy (Hartree): 0.119981
Internal energy at 0 K (Hartree): -437.846935
Internal energy at 298.15 K (Hartree): -437.836983
Enthalpy at 298.15 K (Hartree): -437.836038
Free energy at 298.15 K (Hartree): -437.883006
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1601.009519857
Atomization energy at 298.15 K (kcal/mol): -1608.985159247
Atomization enthalpy at 298.15 K (kcal/mol): -1617.874451741
Atomization free energy at 298.15 K (kcal/mol): -1493.881810886