Molecule SMILES: OCC(=O)C1C2CC1C2
Rotational constants A, B, C (GHz): 4.29704, 0.98147, 0.90476
Dipole moment mu (Debye): 3.0925
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1324.6978
Zero-point vibrational energy (Hartree): 0.159328
Internal energy at 0 K (Hartree): -422.984344
Internal energy at 298.15 K (Hartree): -422.976113
Enthalpy at 298.15 K (Hartree): -422.975169
Free energy at 298.15 K (Hartree): -423.018155
Heat capacity at 298.15 K (cal/mol K): 31.156
Atomization energy at 0 K (kcal/mol): -1835.4964554681
Atomization energy at 298.15 K (kcal/mol): -1847.218323588
Atomization enthalpy at 298.15 K (kcal/mol): -1857.887231606
Atomization free energy at 298.15 K (kcal/mol): -1707.202240418