Molecule SMILES: OCCC1C2CC2C1=O
Rotational constants A, B, C (GHz): 3.03847, 1.01702, 0.84783
Dipole moment mu (Debye): 2.0773
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1379.3474
Zero-point vibrational energy (Hartree): 0.15857
Internal energy at 0 K (Hartree): -423.009303
Internal energy at 298.15 K (Hartree): -423.000346
Enthalpy at 298.15 K (Hartree): -422.999401
Free energy at 298.15 K (Hartree): -423.043637
Heat capacity at 298.15 K (cal/mol K): 32.914
Atomization energy at 0 K (kcal/mol): -1851.1584525991
Atomization energy at 298.15 K (kcal/mol): -1862.4247491851
Atomization enthalpy at 298.15 K (kcal/mol): -1873.093029694
Atomization free energy at 298.15 K (kcal/mol): -1723.1924247561