Molecule SMILES: CCC1CC(O)(C1)C=O
Rotational constants A, B, C (GHz): 3.91928, 0.82579, 0.7962
Dipole moment mu (Debye): 2.5555
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1532.614
Zero-point vibrational energy (Hartree): 0.180439
Internal energy at 0 K (Hartree): -424.236159
Internal energy at 298.15 K (Hartree): -424.226476
Enthalpy at 298.15 K (Hartree): -424.225532
Free energy at 298.15 K (Hartree): -424.270936
Heat capacity at 298.15 K (cal/mol K): 36.103
Atomization energy at 0 K (kcal/mol): -1993.1700143891
Atomization energy at 298.15 K (kcal/mol): -2005.7578449291
Atomization enthalpy at 298.15 K (kcal/mol): -2017.612744957
Atomization free energy at 298.15 K (kcal/mol): -1852.1110112611