Molecule SMILES: CC1OC2C(CO)C12
Rotational constants A, B, C (GHz): 3.52891, 1.50838, 1.3299
Dipole moment mu (Debye): 1.9007
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 991.7586
Zero-point vibrational energy (Hartree): 0.153266
Internal energy at 0 K (Hartree): -384.887989
Internal energy at 298.15 K (Hartree): -384.879951
Enthalpy at 298.15 K (Hartree): -384.879007
Free energy at 298.15 K (Hartree): -384.920387
Heat capacity at 298.15 K (cal/mol K): 30.13
Atomization energy at 0 K (kcal/mol): -1678.8808767211
Atomization energy at 298.15 K (kcal/mol): -1689.834673825
Atomization enthalpy at 298.15 K (kcal/mol): -1699.911213347
Atomization free energy at 298.15 K (kcal/mol): -1558.827109859