Molecule SMILES: CCC(O)C1CCC1O
Rotational constants A, B, C (GHz): 2.64981, 1.08807, 0.86145
Dipole moment mu (Debye): 2.9484
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1433.7047
Zero-point vibrational energy (Hartree): 0.204904
Internal energy at 0 K (Hartree): -425.418815
Internal energy at 298.15 K (Hartree): -425.408694
Enthalpy at 298.15 K (Hartree): -425.40775
Free energy at 298.15 K (Hartree): -425.454678
Heat capacity at 298.15 K (cal/mol K): 37.999
Atomization energy at 0 K (kcal/mol): -2107.4456783791
Atomization energy at 298.15 K (kcal/mol): -2121.5357654651
Atomization enthalpy at 298.15 K (kcal/mol): -2134.576657503
Atomization free energy at 298.15 K (kcal/mol): -1953.697188253