Molecule SMILES: COC1C(CO)C1C=O
Rotational constants A, B, C (GHz): 1.84257, 1.32499, 0.91562
Dipole moment mu (Debye): 3.1785
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1328.0498
Zero-point vibrational energy (Hartree): 0.156538
Internal energy at 0 K (Hartree): -460.133914
Internal energy at 298.15 K (Hartree): -460.123827
Enthalpy at 298.15 K (Hartree): -460.122883
Free energy at 298.15 K (Hartree): -460.169673
Heat capacity at 298.15 K (cal/mol K): 35.253
Atomization energy at 0 K (kcal/mol): -1792.6771238351
Atomization energy at 298.15 K (kcal/mol): -1803.2337077421
Atomization enthalpy at 298.15 K (kcal/mol): -1813.9026157601
Atomization free energy at 298.15 K (kcal/mol): -1665.3492726451