Molecule SMILES: CC#CC(=NO)CC=O
Rotational constants A, B, C (GHz): 1.98341, 0.98387, 0.69072
Dipole moment mu (Debye): 2.3332
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1598.5106
Zero-point vibrational energy (Hartree): 0.120057
Internal energy at 0 K (Hartree): -437.828935
Internal energy at 298.15 K (Hartree): -437.818585
Enthalpy at 298.15 K (Hartree): -437.81764
Free energy at 298.15 K (Hartree): -437.866722
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -1589.7143578571
Atomization energy at 298.15 K (kcal/mol): -1597.4402486651
Atomization enthalpy at 298.15 K (kcal/mol): -1606.329541159
Atomization free energy at 298.15 K (kcal/mol): -1483.6634543301