Molecule SMILES: CC1COCOC(=O)C1
Rotational constants A, B, C (GHz): 2.22841, 1.55662, 0.99278
Dipole moment mu (Debye): 4.3851
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1196.6451
Zero-point vibrational energy (Hartree): 0.160238
Internal energy at 0 K (Hartree): -460.202864
Internal energy at 298.15 K (Hartree): -460.194471
Enthalpy at 298.15 K (Hartree): -460.193526
Free energy at 298.15 K (Hartree): -460.23601
Heat capacity at 298.15 K (cal/mol K): 31.691
Atomization energy at 0 K (kcal/mol): -1835.9438693851
Atomization energy at 298.15 K (kcal/mol): -1847.5634535381
Atomization enthalpy at 298.15 K (kcal/mol): -1858.2317340471
Atomization free energy at 298.15 K (kcal/mol): -1706.976337178