Molecule SMILES: CC(=O)C1(O)CC1C#C
Rotational constants A, B, C (GHz): 2.22497, 1.46288, 1.12138
Dipole moment mu (Debye): 2.5205
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1145.0035
Zero-point vibrational energy (Hartree): 0.131495
Internal energy at 0 K (Hartree): -421.79545
Internal energy at 298.15 K (Hartree): -421.785729
Enthalpy at 298.15 K (Hartree): -421.784785
Free energy at 298.15 K (Hartree): -421.83002
Heat capacity at 298.15 K (cal/mol K): 35.742
Atomization energy at 0 K (kcal/mol): -1717.3063903361
Atomization energy at 298.15 K (kcal/mol): -1726.3161645581
Atomization enthalpy at 298.15 K (kcal/mol): -1735.799080566
Atomization free energy at 298.15 K (kcal/mol): -1602.859416389