Molecule SMILES: OCC1CCC1CC=O
Rotational constants A, B, C (GHz): 3.22517, 0.82366, 0.72279
Dipole moment mu (Debye): 2.0317
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1580.8594
Zero-point vibrational energy (Hartree): 0.180877
Internal energy at 0 K (Hartree): -424.216521
Internal energy at 298.15 K (Hartree): -424.206592
Enthalpy at 298.15 K (Hartree): -424.205648
Free energy at 298.15 K (Hartree): -424.252546
Heat capacity at 298.15 K (cal/mol K): 35.391
Atomization energy at 0 K (kcal/mol): -1980.8469926471
Atomization energy at 298.15 K (kcal/mol): -1993.280455973
Atomization enthalpy at 298.15 K (kcal/mol): -2005.135356001
Atomization free energy at 298.15 K (kcal/mol): -1840.571120751