Molecule SMILES: CC1CC(C)(C#C)C1=O
Rotational constants A, B, C (GHz): 2.37972, 1.21216, 1.19296
Dipole moment mu (Debye): 2.6494
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1212.0955
Zero-point vibrational energy (Hartree): 0.15583
Internal energy at 0 K (Hartree): -385.87289
Internal energy at 298.15 K (Hartree): -385.862999
Enthalpy at 298.15 K (Hartree): -385.862054
Free energy at 298.15 K (Hartree): -385.907663
Heat capacity at 298.15 K (cal/mol K): 36.324
Atomization energy at 0 K (kcal/mol): -1902.233920145
Atomization energy at 298.15 K (kcal/mol): -1912.9147508341
Atomization enthalpy at 298.15 K (kcal/mol): -1923.583031343
Atomization free energy at 298.15 K (kcal/mol): -1774.7993924251