Molecule SMILES: CC1(COC1CO)C=O
Rotational constants A, B, C (GHz): 2.93763, 1.04063, 0.97217
Dipole moment mu (Debye): 1.8193
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1288.0477
Zero-point vibrational energy (Hartree): 0.15705
Internal energy at 0 K (Hartree): -460.14592
Internal energy at 298.15 K (Hartree): -460.136303
Enthalpy at 298.15 K (Hartree): -460.135359
Free energy at 298.15 K (Hartree): -460.18092
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -1800.2109968891
Atomization energy at 298.15 K (kcal/mol): -1811.0625100261
Atomization enthalpy at 298.15 K (kcal/mol): -1821.731418044
Atomization free energy at 298.15 K (kcal/mol): -1672.4068663681