Molecule SMILES: C#CC1(CC1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.0232, 1.80152, 1.04932
Dipole moment mu (Debye): 1.7189
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0939
HOMO-LUMO gap (Hartree): 0.151
Electronic spatial extent r2 (Bohr^2): 1107.0168
Zero-point vibrational energy (Hartree): 0.108819
Internal energy at 0 K (Hartree): -420.592931
Internal energy at 298.15 K (Hartree): -420.583883
Enthalpy at 298.15 K (Hartree): -420.582939
Free energy at 298.15 K (Hartree): -420.627934
Heat capacity at 298.15 K (cal/mol K): 32.288
Atomization energy at 0 K (kcal/mol): -1590.5665150791
Atomization energy at 298.15 K (kcal/mol): -1598.22149737
Atomization enthalpy at 298.15 K (kcal/mol): -1606.518421368
Atomization free energy at 298.15 K (kcal/mol): -1489.762214301