Molecule SMILES: CC#CC1(CC1C)C=O
Rotational constants A, B, C (GHz): 1.82782, 1.27637, 0.85805
Dipole moment mu (Debye): 3.1427
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1426.0168
Zero-point vibrational energy (Hartree): 0.155891
Internal energy at 0 K (Hartree): -385.873586
Internal energy at 298.15 K (Hartree): -385.863186
Enthalpy at 298.15 K (Hartree): -385.862242
Free energy at 298.15 K (Hartree): -385.910698
Heat capacity at 298.15 K (cal/mol K): 36.167
Atomization energy at 0 K (kcal/mol): -1902.6706664091
Atomization energy at 298.15 K (kcal/mol): -1913.0320950171
Atomization enthalpy at 298.15 K (kcal/mol): -1923.701003035
Atomization free energy at 298.15 K (kcal/mol): -1776.7038822401