Molecule SMILES: CC1COC(O1)C=O
Rotational constants A, B, C (GHz): 5.00921, 1.34315, 1.20735
Dipole moment mu (Debye): 3.8842
Isotropic polarizability alpha (Bohr^3): 61.52
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1007.0763
Zero-point vibrational energy (Hartree): 0.129072
Internal energy at 0 K (Hartree): -420.882246
Internal energy at 298.15 K (Hartree): -420.874247
Enthalpy at 298.15 K (Hartree): -420.873303
Free energy at 298.15 K (Hartree): -420.915621
Heat capacity at 298.15 K (cal/mol K): 27.96
Atomization energy at 0 K (kcal/mol): -1538.9438596851
Atomization energy at 298.15 K (kcal/mol): -1548.144396643
Atomization enthalpy at 298.15 K (kcal/mol): -1557.0349441551
Atomization free energy at 298.15 K (kcal/mol): -1432.618107216