Molecule SMILES: O=CC12CC1OCCO2
Rotational constants A, B, C (GHz): 2.85711, 1.46724, 1.19887
Dipole moment mu (Debye): 2.8089
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1055.1951
Zero-point vibrational energy (Hartree): 0.135324
Internal energy at 0 K (Hartree): -458.938905
Internal energy at 298.15 K (Hartree): -458.93104
Enthalpy at 298.15 K (Hartree): -458.930096
Free energy at 298.15 K (Hartree): -458.971584
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1670.6498411681
Atomization energy at 298.15 K (kcal/mol): -1680.8236445851
Atomization enthalpy at 298.15 K (kcal/mol): -1690.306560593
Atomization free energy at 298.15 K (kcal/mol): -1554.7602240301