Molecule SMILES: OC1CCC1OC=O
Rotational constants A, B, C (GHz): 3.73855, 1.44956, 1.17542
Dipole moment mu (Debye): 3.5846
Isotropic polarizability alpha (Bohr^3): 62.17
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1012.6171
Zero-point vibrational energy (Hartree): 0.129457
Internal energy at 0 K (Hartree): -420.883123
Internal energy at 298.15 K (Hartree): -420.875098
Enthalpy at 298.15 K (Hartree): -420.874153
Free energy at 298.15 K (Hartree): -420.916769
Heat capacity at 298.15 K (cal/mol K): 28.503
Atomization energy at 0 K (kcal/mol): -1539.4941850781
Atomization energy at 298.15 K (kcal/mol): -1548.678406802
Atomization enthalpy at 298.15 K (kcal/mol): -1557.568326805
Atomization free energy at 298.15 K (kcal/mol): -1433.338487548