Molecule SMILES: CC12C3COC(C13)C2O
Rotational constants A, B, C (GHz): 2.51492, 1.85018, 1.45712
Dipole moment mu (Debye): 2.1945
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 975.5191
Zero-point vibrational energy (Hartree): 0.160577
Internal energy at 0 K (Hartree): -423.003641
Internal energy at 298.15 K (Hartree): -422.996001
Enthalpy at 298.15 K (Hartree): -422.995057
Free energy at 298.15 K (Hartree): -423.035289
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1847.6054966411
Atomization energy at 298.15 K (kcal/mol): -1859.69822258
Atomization enthalpy at 298.15 K (kcal/mol): -1870.367130598
Atomization free energy at 298.15 K (kcal/mol): -1717.953979624