Molecule SMILES: O=COC1CCOC1=O
Rotational constants A, B, C (GHz): 3.59398, 1.12029, 0.88976
Dipole moment mu (Debye): 5.9472
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1229.6558
Zero-point vibrational energy (Hartree): 0.112519
Internal energy at 0 K (Hartree): -494.959766
Internal energy at 298.15 K (Hartree): -494.951717
Enthalpy at 298.15 K (Hartree): -494.950773
Free energy at 298.15 K (Hartree): -494.993302
Heat capacity at 298.15 K (cal/mol K): 28.238
Atomization energy at 0 K (kcal/mol): -1547.4070735681
Atomization energy at 298.15 K (kcal/mol): -1555.6876823321
Atomization enthalpy at 298.15 K (kcal/mol): -1563.98460633
Atomization free energy at 298.15 K (kcal/mol): -1445.1701697431