Molecule SMILES: C1CC1(CO)C#CC=O
Rotational constants A, B, C (GHz): 2.76467, 0.83929, 0.69546
Dipole moment mu (Debye): 2.8991
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1594.0791
Zero-point vibrational energy (Hartree): 0.133576
Internal energy at 0 K (Hartree): -421.785859
Internal energy at 298.15 K (Hartree): -421.776121
Enthalpy at 298.15 K (Hartree): -421.775177
Free energy at 298.15 K (Hartree): -421.82173
Heat capacity at 298.15 K (cal/mol K): 33.788
Atomization energy at 0 K (kcal/mol): -1711.2879515171
Atomization energy at 298.15 K (kcal/mol): -1720.287058086
Atomization enthalpy at 298.15 K (kcal/mol): -1729.769974094
Atomization free energy at 298.15 K (kcal/mol): -1597.6573667791