Molecule SMILES: CC1CC1C(CO)C#C
Rotational constants A, B, C (GHz): 2.29857, 1.1249, 0.82832
Dipole moment mu (Debye): 1.546
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1436.795
Zero-point vibrational energy (Hartree): 0.180282
Internal energy at 0 K (Hartree): -387.040384
Internal energy at 298.15 K (Hartree): -387.03012
Enthalpy at 298.15 K (Hartree): -387.029176
Free energy at 298.15 K (Hartree): -387.07581
Heat capacity at 298.15 K (cal/mol K): 37.987
Atomization energy at 0 K (kcal/mol): -2006.9952926771
Atomization energy at 298.15 K (kcal/mol): -2019.2191679971
Atomization enthalpy at 298.15 K (kcal/mol): -2031.074068025
Atomization free energy at 298.15 K (kcal/mol): -1866.5995665621