Molecule SMILES: OC1CCC1COC=O
Rotational constants A, B, C (GHz): 3.61465, 0.82671, 0.74029
Dipole moment mu (Debye): 5.2512
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1523.3405
Zero-point vibrational energy (Hartree): 0.157894
Internal energy at 0 K (Hartree): -460.166988
Internal energy at 298.15 K (Hartree): -460.157497
Enthalpy at 298.15 K (Hartree): -460.156552
Free energy at 298.15 K (Hartree): -460.202842
Heat capacity at 298.15 K (cal/mol K): 33.489
Atomization energy at 0 K (kcal/mol): -1813.4313565011
Atomization energy at 298.15 K (kcal/mol): -1824.3619357721
Atomization enthalpy at 298.15 K (kcal/mol): -1835.030216281
Atomization free energy at 298.15 K (kcal/mol): -1686.163118666