Molecule SMILES: CC(=N)OC(=O)C#C
Rotational constants A, B, C (GHz): 4.83347, 1.23963, 1.14221
Dipole moment mu (Debye): 2.321
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1040.6383
Zero-point vibrational energy (Hartree): 0.092325
Internal energy at 0 K (Hartree): -398.59243
Internal energy at 298.15 K (Hartree): -398.584016
Enthalpy at 298.15 K (Hartree): -398.583072
Free energy at 298.15 K (Hartree): -398.626149
Heat capacity at 298.15 K (cal/mol K): 28.853
Atomization energy at 0 K (kcal/mol): -1345.496012674
Atomization energy at 298.15 K (kcal/mol): -1351.770475165
Atomization enthalpy at 298.15 K (kcal/mol): -1358.882034662
Atomization free energy at 298.15 K (kcal/mol): -1259.390482712