Molecule SMILES: OC1C2OC2CC1C=O
Rotational constants A, B, C (GHz): 2.57491, 1.58155, 1.2444
Dipole moment mu (Debye): 3.6358
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1026.059
Zero-point vibrational energy (Hartree): 0.135915
Internal energy at 0 K (Hartree): -458.956537
Internal energy at 298.15 K (Hartree): -458.948606
Enthalpy at 298.15 K (Hartree): -458.947662
Free energy at 298.15 K (Hartree): -458.990318
Heat capacity at 298.15 K (cal/mol K): 29.681
Atomization energy at 0 K (kcal/mol): -1681.7140798561
Atomization energy at 298.15 K (kcal/mol): -1691.846467679
Atomization enthalpy at 298.15 K (kcal/mol): -1701.329383687
Atomization free energy at 298.15 K (kcal/mol): -1566.515977636