Molecule SMILES: OCC12CCC1C(=O)C2
Rotational constants A, B, C (GHz): 2.78498, 1.29375, 1.0393
Dipole moment mu (Debye): 3.4886
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1183.5195
Zero-point vibrational energy (Hartree): 0.158222
Internal energy at 0 K (Hartree): -423.013426
Internal energy at 298.15 K (Hartree): -423.00468
Enthalpy at 298.15 K (Hartree): -423.003736
Free energy at 298.15 K (Hartree): -423.047433
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1853.7456722061
Atomization energy at 298.15 K (kcal/mol): -1865.144373191
Atomization enthalpy at 298.15 K (kcal/mol): -1875.813281209
Atomization free energy at 298.15 K (kcal/mol): -1725.57444892