Molecule SMILES: CC1(CC1)C(CO)C#C
Rotational constants A, B, C (GHz): 1.77085, 1.53428, 1.05113
Dipole moment mu (Debye): 1.5327
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1253.5256
Zero-point vibrational energy (Hartree): 0.179998
Internal energy at 0 K (Hartree): -387.040765
Internal energy at 298.15 K (Hartree): -387.030569
Enthalpy at 298.15 K (Hartree): -387.029625
Free energy at 298.15 K (Hartree): -387.075559
Heat capacity at 298.15 K (cal/mol K): 38.448
Atomization energy at 0 K (kcal/mol): -2007.2343736061
Atomization energy at 298.15 K (kcal/mol): -2019.5009195381
Atomization enthalpy at 298.15 K (kcal/mol): -2031.355819566
Atomization free energy at 298.15 K (kcal/mol): -1866.4420618031