Molecule SMILES: CC(NC(=O)C=O)C#C
Rotational constants A, B, C (GHz): 2.6375, 0.96502, 0.82551
Dipole moment mu (Debye): 1.9545
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0801
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1409.7398
Zero-point vibrational energy (Hartree): 0.121067
Internal energy at 0 K (Hartree): -437.887191
Internal energy at 298.15 K (Hartree): -437.877368
Enthalpy at 298.15 K (Hartree): -437.876424
Free energy at 298.15 K (Hartree): -437.923515
Heat capacity at 298.15 K (cal/mol K): 34.194
Atomization energy at 0 K (kcal/mol): -1626.270522161
Atomization energy at 298.15 K (kcal/mol): -1634.327110212
Atomization enthalpy at 298.15 K (kcal/mol): -1643.217030215
Atomization free energy at 298.15 K (kcal/mol): -1519.301572967