Molecule SMILES: COC1C(=O)OC11CC1
Rotational constants A, B, C (GHz): 2.39014, 1.50141, 1.02455
Dipole moment mu (Debye): 3.3994
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1171.1127
Zero-point vibrational energy (Hartree): 0.134088
Internal energy at 0 K (Hartree): -458.952784
Internal energy at 298.15 K (Hartree): -458.944098
Enthalpy at 298.15 K (Hartree): -458.943154
Free energy at 298.15 K (Hartree): -458.986568
Heat capacity at 298.15 K (cal/mol K): 31.385
Atomization energy at 0 K (kcal/mol): -1679.3590385791
Atomization energy at 298.15 K (kcal/mol): -1689.017657107
Atomization enthalpy at 298.15 K (kcal/mol): -1698.500573115
Atomization free energy at 298.15 K (kcal/mol): -1564.162818886