Molecule SMILES: CC1CC(CC#C)C1=O
Rotational constants A, B, C (GHz): 3.7016, 0.9516, 0.81384
Dipole moment mu (Debye): 2.9524
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1434.7645
Zero-point vibrational energy (Hartree): 0.156485
Internal energy at 0 K (Hartree): -385.87007
Internal energy at 298.15 K (Hartree): -385.860378
Enthalpy at 298.15 K (Hartree): -385.859434
Free energy at 298.15 K (Hartree): -385.905258
Heat capacity at 298.15 K (cal/mol K): 35.158
Atomization energy at 0 K (kcal/mol): -1900.4643447651
Atomization energy at 298.15 K (kcal/mol): -1911.2700497451
Atomization enthalpy at 298.15 K (kcal/mol): -1921.938957763
Atomization free energy at 298.15 K (kcal/mol): -1773.2902332801