Molecule SMILES: CC12COC(CO)C1O2
Rotational constants A, B, C (GHz): 4.16101, 1.08358, 0.95777
Dipole moment mu (Debye): 3.2412
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1259.4516
Zero-point vibrational energy (Hartree): 0.158504
Internal energy at 0 K (Hartree): -460.14797
Internal energy at 298.15 K (Hartree): -460.139212
Enthalpy at 298.15 K (Hartree): -460.138267
Free energy at 298.15 K (Hartree): -460.181398
Heat capacity at 298.15 K (cal/mol K): 32.82
Atomization energy at 0 K (kcal/mol): -1801.4973903391
Atomization energy at 298.15 K (kcal/mol): -1812.887933707
Atomization enthalpy at 298.15 K (kcal/mol): -1823.556214216
Atomization free energy at 298.15 K (kcal/mol): -1672.70681567