Molecule SMILES: C(C#CC=O)NC=O
Rotational constants A, B, C (GHz): 8.89247, 0.65539, 0.65221
Dipole moment mu (Debye): 3.9073
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1612.2711
Zero-point vibrational energy (Hartree): 0.093528
Internal energy at 0 K (Hartree): -398.594376
Internal energy at 298.15 K (Hartree): -398.585643
Enthalpy at 298.15 K (Hartree): -398.584698
Free energy at 298.15 K (Hartree): -398.629899
Heat capacity at 298.15 K (cal/mol K): 27.954
Atomization energy at 0 K (kcal/mol): -1346.717145188
Atomization energy at 298.15 K (kcal/mol): -1352.791432308
Atomization enthalpy at 298.15 K (kcal/mol): -1359.902364296
Atomization free energy at 298.15 K (kcal/mol): -1261.7436414621