Molecule SMILES: O=CC(=O)C1CC1C#C
Rotational constants A, B, C (GHz): 2.76254, 1.13427, 1.01441
Dipole moment mu (Debye): 1.4478
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0955
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1206.029
Zero-point vibrational energy (Hartree): 0.109478
Internal energy at 0 K (Hartree): -420.596547
Internal energy at 298.15 K (Hartree): -420.587658
Enthalpy at 298.15 K (Hartree): -420.586713
Free energy at 298.15 K (Hartree): -420.630901
Heat capacity at 298.15 K (cal/mol K): 31.69
Atomization energy at 0 K (kcal/mol): -1592.835587623
Atomization energy at 298.15 K (kcal/mol): -1600.590343845
Atomization enthalpy at 298.15 K (kcal/mol): -1608.886640334
Atomization free energy at 298.15 K (kcal/mol): -1491.624033504