Molecule SMILES: CC1=CCC2OCC12O
Rotational constants A, B, C (GHz): 2.2347, 1.80141, 1.34848
Dipole moment mu (Debye): 2.3909
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1036.9367
Zero-point vibrational energy (Hartree): 0.159104
Internal energy at 0 K (Hartree): -423.02473
Internal energy at 298.15 K (Hartree): -423.016366
Enthalpy at 298.15 K (Hartree): -423.015422
Free energy at 298.15 K (Hartree): -423.057306
Heat capacity at 298.15 K (cal/mol K): 32.333
Atomization energy at 0 K (kcal/mol): -1860.839033942
Atomization energy at 298.15 K (kcal/mol): -1872.4774433651
Atomization enthalpy at 298.15 K (kcal/mol): -1883.146351383
Atomization free energy at 298.15 K (kcal/mol): -1731.769845277