Molecule SMILES: CC(NC(=O)C#C)C=O
Rotational constants A, B, C (GHz): 3.5468, 0.78628, 0.77792
Dipole moment mu (Debye): 3.2553
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1503.0505
Zero-point vibrational energy (Hartree): 0.120504
Internal energy at 0 K (Hartree): -437.886947
Internal energy at 298.15 K (Hartree): -437.876938
Enthalpy at 298.15 K (Hartree): -437.875994
Free energy at 298.15 K (Hartree): -437.923303
Heat capacity at 298.15 K (cal/mol K): 34.41
Atomization energy at 0 K (kcal/mol): -1626.1174099651
Atomization energy at 298.15 K (kcal/mol): -1634.057281342
Atomization enthalpy at 298.15 K (kcal/mol): -1642.947201345
Atomization free energy at 298.15 K (kcal/mol): -1519.168541059