Molecule SMILES: CC(=NO)CC(=O)C#C
Rotational constants A, B, C (GHz): 4.25393, 0.78203, 0.73508
Dipole moment mu (Debye): 2.6034
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1522.0991
Zero-point vibrational energy (Hartree): 0.1195
Internal energy at 0 K (Hartree): -437.825269
Internal energy at 298.15 K (Hartree): -437.815098
Enthalpy at 298.15 K (Hartree): -437.814154
Free energy at 298.15 K (Hartree): -437.861894
Heat capacity at 298.15 K (cal/mol K): 35.184
Atomization energy at 0 K (kcal/mol): -1587.4139098631
Atomization energy at 298.15 K (kcal/mol): -1595.252124782
Atomization enthalpy at 298.15 K (kcal/mol): -1604.142044785
Atomization free energy at 298.15 K (kcal/mol): -1480.6338408781