Molecule SMILES: CC1CC(O1)C(=O)C#C
Rotational constants A, B, C (GHz): 4.1425, 0.94792, 0.83923
Dipole moment mu (Debye): 3.8768
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1377.6965
Zero-point vibrational energy (Hartree): 0.132939
Internal energy at 0 K (Hartree): -421.785846
Internal energy at 298.15 K (Hartree): -421.776544
Enthalpy at 298.15 K (Hartree): -421.7756
Free energy at 298.15 K (Hartree): -421.821179
Heat capacity at 298.15 K (cal/mol K): 32.961
Atomization energy at 0 K (kcal/mol): -1711.2797939001
Atomization energy at 298.15 K (kcal/mol): -1720.552494393
Atomization enthalpy at 298.15 K (kcal/mol): -1730.0354104011
Atomization free energy at 298.15 K (kcal/mol): -1597.31160932