Molecule SMILES: CC1(C)OC1C(O)C=O
Rotational constants A, B, C (GHz): 3.37319, 0.91622, 0.86383
Dipole moment mu (Debye): 1.9599
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1414.9834
Zero-point vibrational energy (Hartree): 0.155057
Internal energy at 0 K (Hartree): -460.157868
Internal energy at 298.15 K (Hartree): -460.147848
Enthalpy at 298.15 K (Hartree): -460.146904
Free energy at 298.15 K (Hartree): -460.193216
Heat capacity at 298.15 K (cal/mol K): 36.071
Atomization energy at 0 K (kcal/mol): -1807.7084744211
Atomization energy at 298.15 K (kcal/mol): -1818.307101431
Atomization enthalpy at 298.15 K (kcal/mol): -1828.976009449
Atomization free energy at 298.15 K (kcal/mol): -1680.1227170321