Molecule SMILES: CCC1(O)CC1C(C)=O
Rotational constants A, B, C (GHz): 2.65161, 1.07343, 0.93291
Dipole moment mu (Debye): 1.7664
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1380.6373
Zero-point vibrational energy (Hartree): 0.179022
Internal energy at 0 K (Hartree): -424.242343
Internal energy at 298.15 K (Hartree): -424.23183
Enthalpy at 298.15 K (Hartree): -424.230886
Free energy at 298.15 K (Hartree): -424.277962
Heat capacity at 298.15 K (cal/mol K): 38.295
Atomization energy at 0 K (kcal/mol): -1997.0505300451
Atomization energy at 298.15 K (kcal/mol): -2009.117528115
Atomization enthalpy at 298.15 K (kcal/mol): -2020.972428143
Atomization free energy at 298.15 K (kcal/mol): -1856.519889495