Molecule SMILES: CC1C2OC(=O)OC12
Rotational constants A, B, C (GHz): 3.90335, 1.88644, 1.80959
Dipole moment mu (Debye): 4.8828
Isotropic polarizability alpha (Bohr^3): 56.64
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 779.0398
Zero-point vibrational energy (Hartree): 0.107654
Internal energy at 0 K (Hartree): -419.706575
Internal energy at 298.15 K (Hartree): -419.699914
Enthalpy at 298.15 K (Hartree): -419.698969
Free energy at 298.15 K (Hartree): -419.737665
Heat capacity at 298.15 K (cal/mol K): 24.542
Atomization energy at 0 K (kcal/mol): -1429.0513460601
Atomization energy at 298.15 K (kcal/mol): -1437.314384572
Atomization enthalpy at 298.15 K (kcal/mol): -1445.018312565
Atomization free energy at 298.15 K (kcal/mol): -1334.662697298