Molecule SMILES: CC(C#C)C(=O)C(N)=O
Rotational constants A, B, C (GHz): 3.04182, 1.08618, 0.91048
Dipole moment mu (Debye): 1.5341
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1282.5517
Zero-point vibrational energy (Hartree): 0.121226
Internal energy at 0 K (Hartree): -437.900991
Internal energy at 298.15 K (Hartree): -437.891084
Enthalpy at 298.15 K (Hartree): -437.89014
Free energy at 298.15 K (Hartree): -437.936257
Heat capacity at 298.15 K (cal/mol K): 35.3
Atomization energy at 0 K (kcal/mol): -1634.9301463611
Atomization energy at 298.15 K (kcal/mol): -1642.934023656
Atomization enthalpy at 298.15 K (kcal/mol): -1651.823943659
Atomization free energy at 298.15 K (kcal/mol): -1527.2972926451