Molecule SMILES: CC1COCOCC1O
Rotational constants A, B, C (GHz): 2.2012, 1.55788, 1.17013
Dipole moment mu (Debye): 2.7839
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1147.2338
Zero-point vibrational energy (Hartree): 0.183223
Internal energy at 0 K (Hartree): -461.355718
Internal energy at 298.15 K (Hartree): -461.346651
Enthalpy at 298.15 K (Hartree): -461.345707
Free energy at 298.15 K (Hartree): -461.389328
Heat capacity at 298.15 K (cal/mol K): 34.465
Atomization energy at 0 K (kcal/mol): -1931.5185101571
Atomization energy at 298.15 K (kcal/mol): -1944.492258732
Atomization enthalpy at 298.15 K (kcal/mol): -1956.34715876
Atomization free energy at 298.15 K (kcal/mol): -1789.4711803541