Molecule SMILES: COC(C=O)C(C)O
Rotational constants A, B, C (GHz): 2.35684, 1.74283, 1.08466
Dipole moment mu (Debye): 2.5701
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1101.7221
Zero-point vibrational energy (Hartree): 0.149467
Internal energy at 0 K (Hartree): -422.068714
Internal energy at 298.15 K (Hartree): -422.05869
Enthalpy at 298.15 K (Hartree): -422.057746
Free energy at 298.15 K (Hartree): -422.10438
Heat capacity at 298.15 K (cal/mol K): 34.081
Atomization energy at 0 K (kcal/mol): -1655.6115879831
Atomization energy at 298.15 K (kcal/mol): -1665.318524704
Atomization enthalpy at 298.15 K (kcal/mol): -1675.395064226
Atomization free energy at 298.15 K (kcal/mol): -1537.352496861