Molecule SMILES: OC1COC1CCC=O
Rotational constants A, B, C (GHz): 3.75529, 0.74339, 0.66694
Dipole moment mu (Debye): 4.9057
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1653.0164
Zero-point vibrational energy (Hartree): 0.156763
Internal energy at 0 K (Hartree): -460.145215
Internal energy at 298.15 K (Hartree): -460.135403
Enthalpy at 298.15 K (Hartree): -460.134459
Free energy at 298.15 K (Hartree): -460.181669
Heat capacity at 298.15 K (cal/mol K): 33.825
Atomization energy at 0 K (kcal/mol): -1799.7686030441
Atomization energy at 298.15 K (kcal/mol): -1810.497751926
Atomization enthalpy at 298.15 K (kcal/mol): -1821.166659944
Atomization free energy at 298.15 K (kcal/mol): -1672.876870609