Molecule SMILES: CC12COC1C(CO)O2
Rotational constants A, B, C (GHz): 2.96222, 1.28605, 1.077
Dipole moment mu (Debye): 2.7899
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1175.4001
Zero-point vibrational energy (Hartree): 0.15821
Internal energy at 0 K (Hartree): -460.118847
Internal energy at 298.15 K (Hartree): -460.110139
Enthalpy at 298.15 K (Hartree): -460.109195
Free energy at 298.15 K (Hartree): -460.152323
Heat capacity at 298.15 K (cal/mol K): 32.691
Atomization energy at 0 K (kcal/mol): -1783.2224457321
Atomization energy at 298.15 K (kcal/mol): -1794.6443645501
Atomization enthalpy at 298.15 K (kcal/mol): -1805.3132725681
Atomization free energy at 298.15 K (kcal/mol): -1654.4619914951