Molecule SMILES: CC(C)(COC=O)O
Rotational constants A, B, C (GHz): 4.13315, 1.05176, 1.04785
Dipole moment mu (Debye): 3.5806
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1191.08
Zero-point vibrational energy (Hartree): 0.150008
Internal energy at 0 K (Hartree): -422.103913
Internal energy at 298.15 K (Hartree): -422.094261
Enthalpy at 298.15 K (Hartree): -422.093317
Free energy at 298.15 K (Hartree): -422.138704
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1677.699277274
Atomization energy at 298.15 K (kcal/mol): -1687.639647343
Atomization enthalpy at 298.15 K (kcal/mol): -1697.716186865
Atomization free energy at 298.15 K (kcal/mol): -1558.891115777