Molecule SMILES: CC12COC1C2OC=O
Rotational constants A, B, C (GHz): 3.50165, 1.13656, 1.01106
Dipole moment mu (Debye): 4.8876
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1202.0337
Zero-point vibrational energy (Hartree): 0.134156
Internal energy at 0 K (Hartree): -458.934483
Internal energy at 298.15 K (Hartree): -458.925941
Enthalpy at 298.15 K (Hartree): -458.924997
Free energy at 298.15 K (Hartree): -458.968
Heat capacity at 298.15 K (cal/mol K): 30.906
Atomization energy at 0 K (kcal/mol): -1667.8749963701
Atomization energy at 298.15 K (kcal/mol): -1677.6239761941
Atomization enthalpy at 298.15 K (kcal/mol): -1687.106892202
Atomization free energy at 298.15 K (kcal/mol): -1552.511231774