Molecule SMILES: CC(CO)C#CC1CC1
Rotational constants A, B, C (GHz): 4.32199, 0.59391, 0.5466
Dipole moment mu (Debye): 1.4422
Isotropic polarizability alpha (Bohr^3): 90.7
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 2057.3362
Zero-point vibrational energy (Hartree): 0.180716
Internal energy at 0 K (Hartree): -387.049626
Internal energy at 298.15 K (Hartree): -387.039005
Enthalpy at 298.15 K (Hartree): -387.038061
Free energy at 298.15 K (Hartree): -387.08717
Heat capacity at 298.15 K (cal/mol K): 37.625
Atomization energy at 0 K (kcal/mol): -2012.794730855
Atomization energy at 298.15 K (kcal/mol): -2024.794585462
Atomization enthalpy at 298.15 K (kcal/mol): -2036.64948549
Atomization free energy at 298.15 K (kcal/mol): -1873.728068802