Molecule SMILES: CC1(CO1)C#CC(N)=O
Rotational constants A, B, C (GHz): 3.91974, 0.72597, 0.65484
Dipole moment mu (Debye): 2.3902
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1680.1785
Zero-point vibrational energy (Hartree): 0.121545
Internal energy at 0 K (Hartree): -437.867111
Internal energy at 298.15 K (Hartree): -437.857221
Enthalpy at 298.15 K (Hartree): -437.856276
Free energy at 298.15 K (Hartree): -437.903551
Heat capacity at 298.15 K (cal/mol K): 34.223
Atomization energy at 0 K (kcal/mol): -1613.6701414411
Atomization energy at 298.15 K (kcal/mol): -1621.684686389
Atomization enthalpy at 298.15 K (kcal/mol): -1630.573978883
Atomization free energy at 298.15 K (kcal/mol): -1506.773983291