Molecule SMILES: CC12C3OC(C13)C2O
Rotational constants A, B, C (GHz): 2.97866, 2.57061, 1.80902
Dipole moment mu (Debye): 2.169
Isotropic polarizability alpha (Bohr^3): 63.13
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 772.309
Zero-point vibrational energy (Hartree): 0.130517
Internal energy at 0 K (Hartree): -383.675391
Internal energy at 298.15 K (Hartree): -383.668619
Enthalpy at 298.15 K (Hartree): -383.667674
Free energy at 298.15 K (Hartree): -383.705947
Heat capacity at 298.15 K (cal/mol K): 26.831
Atomization energy at 0 K (kcal/mol): -1545.816338253
Atomization energy at 298.15 K (kcal/mol): -1555.787456263
Atomization enthalpy at 298.15 K (kcal/mol): -1564.677376266
Atomization free energy at 298.15 K (kcal/mol): -1437.977661585