Molecule SMILES: OC1C2COCC2C1=O
Rotational constants A, B, C (GHz): 2.64599, 1.59359, 1.22317
Dipole moment mu (Debye): 1.8549
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1026.3318
Zero-point vibrational energy (Hartree): 0.136336
Internal energy at 0 K (Hartree): -458.959954
Internal energy at 298.15 K (Hartree): -458.951923
Enthalpy at 298.15 K (Hartree): -458.950979
Free energy at 298.15 K (Hartree): -458.992997
Heat capacity at 298.15 K (cal/mol K): 29.563
Atomization energy at 0 K (kcal/mol): -1683.8582781091
Atomization energy at 298.15 K (kcal/mol): -1693.9279150321
Atomization enthalpy at 298.15 K (kcal/mol): -1703.4108310401
Atomization free energy at 298.15 K (kcal/mol): -1568.197074247