Molecule SMILES: COC12C3OC(C13)C2=O
Rotational constants A, B, C (GHz): 2.69059, 1.69094, 1.2822
Dipole moment mu (Debye): 2.809
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 985.9742
Zero-point vibrational energy (Hartree): 0.110667
Internal energy at 0 K (Hartree): -457.682273
Internal energy at 298.15 K (Hartree): -457.674516
Enthalpy at 298.15 K (Hartree): -457.673572
Free energy at 298.15 K (Hartree): -457.715058
Heat capacity at 298.15 K (cal/mol K): 28.52
Atomization energy at 0 K (kcal/mol): -1509.9535713941
Atomization energy at 298.15 K (kcal/mol): -1518.418040295
Atomization enthalpy at 298.15 K (kcal/mol): -1526.714964293
Atomization free energy at 298.15 K (kcal/mol): -1407.501431982