Molecule SMILES: O=C1CCC2(CCO2)C1
Rotational constants A, B, C (GHz): 3.66644, 1.16264, 1.07595
Dipole moment mu (Debye): 3.7591
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1177.5211
Zero-point vibrational energy (Hartree): 0.159288
Internal energy at 0 K (Hartree): -423.046831
Internal energy at 298.15 K (Hartree): -423.038693
Enthalpy at 298.15 K (Hartree): -423.037749
Free energy at 298.15 K (Hartree): -423.080267
Heat capacity at 298.15 K (cal/mol K): 30.926
Atomization energy at 0 K (kcal/mol): -1874.7076103511
Atomization energy at 298.15 K (kcal/mol): -1886.4878368081
Atomization enthalpy at 298.15 K (kcal/mol): -1897.156744826
Atomization free energy at 298.15 K (kcal/mol): -1746.178079426