Molecule SMILES: COC(CC#C)C=O
Rotational constants A, B, C (GHz): 2.66806, 1.52135, 1.01854
Dipole moment mu (Debye): 2.4331
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1114.5706
Zero-point vibrational energy (Hartree): 0.126085
Internal energy at 0 K (Hartree): -383.698749
Internal energy at 298.15 K (Hartree): -383.68941
Enthalpy at 298.15 K (Hartree): -383.688466
Free energy at 298.15 K (Hartree): -383.733557
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1560.4736934751
Atomization energy at 298.15 K (kcal/mol): -1568.833995882
Atomization enthalpy at 298.15 K (kcal/mol): -1577.724543394
Atomization free energy at 298.15 K (kcal/mol): -1455.3031850751