Molecule SMILES: CC(C=O)C12CC1OC2
Rotational constants A, B, C (GHz): 2.61363, 1.29196, 1.04469
Dipole moment mu (Debye): 2.8704
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1197.4794
Zero-point vibrational energy (Hartree): 0.156879
Internal energy at 0 K (Hartree): -422.98544
Internal energy at 298.15 K (Hartree): -422.976285
Enthalpy at 298.15 K (Hartree): -422.975341
Free energy at 298.15 K (Hartree): -423.02122
Heat capacity at 298.15 K (cal/mol K): 32.983
Atomization energy at 0 K (kcal/mol): -1836.1842053321
Atomization energy at 298.15 K (kcal/mol): -1847.3262551361
Atomization enthalpy at 298.15 K (kcal/mol): -1857.995163154
Atomization free energy at 298.15 K (kcal/mol): -1709.1255555031