Molecule SMILES: CC1CC2C3CC1C2O3
Rotational constants A, B, C (GHz): 3.44344, 1.50603, 1.38029
Dipole moment mu (Debye): 1.8383
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1026.6681
Zero-point vibrational energy (Hartree): 0.186081
Internal energy at 0 K (Hartree): -387.084689
Internal energy at 298.15 K (Hartree): -387.077698
Enthalpy at 298.15 K (Hartree): -387.076754
Free energy at 298.15 K (Hartree): -387.115656
Heat capacity at 298.15 K (cal/mol K): 29.723
Atomization energy at 0 K (kcal/mol): -2034.7970789221
Atomization energy at 298.15 K (kcal/mol): -2049.0747911991
Atomization enthalpy at 298.15 K (kcal/mol): -2060.929691227
Atomization free energy at 298.15 K (kcal/mol): -1891.6032901761