Molecule SMILES: CC1OC2C(CO)OC12
Rotational constants A, B, C (GHz): 2.77111, 1.28887, 1.19128
Dipole moment mu (Debye): 2.4775
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1136.2588
Zero-point vibrational energy (Hartree): 0.158698
Internal energy at 0 K (Hartree): -460.116787
Internal energy at 298.15 K (Hartree): -460.108244
Enthalpy at 298.15 K (Hartree): -460.1073
Free energy at 298.15 K (Hartree): -460.150225
Heat capacity at 298.15 K (cal/mol K): 32.146
Atomization energy at 0 K (kcal/mol): -1781.9297771921
Atomization energy at 298.15 K (kcal/mol): -1793.455234995
Atomization enthalpy at 298.15 K (kcal/mol): -1804.124143013
Atomization free energy at 298.15 K (kcal/mol): -1653.1454776131