Molecule SMILES: O=C1CC(O1)C1CCC1
Rotational constants A, B, C (GHz): 5.05792, 0.86729, 0.78824
Dipole moment mu (Debye): 4.2889
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1447.3759
Zero-point vibrational energy (Hartree): 0.159935
Internal energy at 0 K (Hartree): -423.047166
Internal energy at 298.15 K (Hartree): -423.038956
Enthalpy at 298.15 K (Hartree): -423.038012
Free energy at 298.15 K (Hartree): -423.080894
Heat capacity at 298.15 K (cal/mol K): 30.635
Atomization energy at 0 K (kcal/mol): -1874.9178258661
Atomization energy at 298.15 K (kcal/mol): -1886.652871675
Atomization enthalpy at 298.15 K (kcal/mol): -1897.321779693
Atomization free energy at 298.15 K (kcal/mol): -1746.571527569