Molecule SMILES: CC(CO)(CO)O
Rotational constants A, B, C (GHz): 4.62576, 1.69979, 1.66693
Dipole moment mu (Debye): 3.2052
Isotropic polarizability alpha (Bohr^3): 56.14
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 822.4301
Zero-point vibrational energy (Hartree): 0.146175
Internal energy at 0 K (Hartree): -383.983835
Internal energy at 298.15 K (Hartree): -383.975187
Enthalpy at 298.15 K (Hartree): -383.974242
Free energy at 298.15 K (Hartree): -384.016109
Heat capacity at 298.15 K (cal/mol K): 31.604
Atomization energy at 0 K (kcal/mol): -1506.1973025201
Atomization energy at 298.15 K (kcal/mol): -1515.878511372
Atomization enthalpy at 298.15 K (kcal/mol): -1525.362054889
Atomization free energy at 298.15 K (kcal/mol): -1394.936819275