Molecule SMILES: CC(C#CC=O)C(N)=O
Rotational constants A, B, C (GHz): 3.28716, 0.80092, 0.66142
Dipole moment mu (Debye): 1.2973
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0719
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1608.2798
Zero-point vibrational energy (Hartree): 0.121582
Internal energy at 0 K (Hartree): -437.901673
Internal energy at 298.15 K (Hartree): -437.891476
Enthalpy at 298.15 K (Hartree): -437.890532
Free energy at 298.15 K (Hartree): -437.939004
Heat capacity at 298.15 K (cal/mol K): 34.486
Atomization energy at 0 K (kcal/mol): -1635.3581074991
Atomization energy at 298.15 K (kcal/mol): -1643.1800071841
Atomization enthalpy at 298.15 K (kcal/mol): -1652.0699271871
Atomization free energy at 298.15 K (kcal/mol): -1529.0210598681