Molecule SMILES: CC1OC2C(CC=O)C12
Rotational constants A, B, C (GHz): 2.57529, 1.35389, 1.05386
Dipole moment mu (Debye): 2.804
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1176.2923
Zero-point vibrational energy (Hartree): 0.157781
Internal energy at 0 K (Hartree): -422.990084
Internal energy at 298.15 K (Hartree): -422.981379
Enthalpy at 298.15 K (Hartree): -422.980435
Free energy at 298.15 K (Hartree): -423.023865
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1839.0983571281
Atomization energy at 298.15 K (kcal/mol): -1850.5227859821
Atomization enthalpy at 298.15 K (kcal/mol): -1861.191694
Atomization free energy at 298.15 K (kcal/mol): -1710.7853168081