Molecule SMILES: CC1OC1(C#C)C(C)=O
Rotational constants A, B, C (GHz): 2.12501, 1.51914, 1.0557
Dipole moment mu (Debye): 2.187
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1184.6132
Zero-point vibrational energy (Hartree): 0.130814
Internal energy at 0 K (Hartree): -421.793092
Internal energy at 298.15 K (Hartree): -421.783151
Enthalpy at 298.15 K (Hartree): -421.782207
Free energy at 298.15 K (Hartree): -421.828111
Heat capacity at 298.15 K (cal/mol K): 35.485
Atomization energy at 0 K (kcal/mol): -1715.8267241141
Atomization energy at 298.15 K (kcal/mol): -1724.698446356
Atomization enthalpy at 298.15 K (kcal/mol): -1734.181362364
Atomization free energy at 298.15 K (kcal/mol): -1601.661501708