Molecule SMILES: CC1C(CO)CC1C=O
Rotational constants A, B, C (GHz): 2.45066, 1.04727, 0.92891
Dipole moment mu (Debye): 2.8326
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1364.7184
Zero-point vibrational energy (Hartree): 0.180657
Internal energy at 0 K (Hartree): -424.217431
Internal energy at 298.15 K (Hartree): -424.207412
Enthalpy at 298.15 K (Hartree): -424.206468
Free energy at 298.15 K (Hartree): -424.253068
Heat capacity at 298.15 K (cal/mol K): 36.131
Atomization energy at 0 K (kcal/mol): -1981.418025837
Atomization energy at 298.15 K (kcal/mol): -1993.795013353
Atomization enthalpy at 298.15 K (kcal/mol): -2005.649913381
Atomization free energy at 298.15 K (kcal/mol): -1840.898680449