Molecule SMILES: COC(=O)C12CC1CO2
Rotational constants A, B, C (GHz): 3.57068, 1.20778, 0.99892
Dipole moment mu (Debye): 1.0993
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1202.3783
Zero-point vibrational energy (Hartree): 0.134699
Internal energy at 0 K (Hartree): -458.946061
Internal energy at 298.15 K (Hartree): -458.937471
Enthalpy at 298.15 K (Hartree): -458.936527
Free energy at 298.15 K (Hartree): -458.98001
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1675.1402955721
Atomization energy at 298.15 K (kcal/mol): -1684.859154964
Atomization enthalpy at 298.15 K (kcal/mol): -1694.342070972
Atomization free energy at 298.15 K (kcal/mol): -1560.047614864