Molecule SMILES: CC12C3COCC1OC23
Rotational constants A, B, C (GHz): 2.62223, 1.67416, 1.56411
Dipole moment mu (Debye): 2.731
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 976.6056
Zero-point vibrational energy (Hartree): 0.160436
Internal energy at 0 K (Hartree): -422.985017
Internal energy at 298.15 K (Hartree): -422.977479
Enthalpy at 298.15 K (Hartree): -422.976535
Free energy at 298.15 K (Hartree): -423.016665
Heat capacity at 298.15 K (cal/mol K): 29.862
Atomization energy at 0 K (kcal/mol): -1835.9187690251
Atomization energy at 298.15 K (kcal/mol): -1848.0755008821
Atomization enthalpy at 298.15 K (kcal/mol): -1858.7444089001
Atomization free energy at 298.15 K (kcal/mol): -1706.267252008