Molecule SMILES: CC(C)OCCOC=O
Rotational constants A, B, C (GHz): 2.59053, 0.9095, 0.70738
Dipole moment mu (Debye): 4.4485
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1616.6669
Zero-point vibrational energy (Hartree): 0.179222
Internal energy at 0 K (Hartree): -461.384526
Internal energy at 298.15 K (Hartree): -461.373825
Enthalpy at 298.15 K (Hartree): -461.372881
Free energy at 298.15 K (Hartree): -461.421833
Heat capacity at 298.15 K (cal/mol K): 37.156
Atomization energy at 0 K (kcal/mol): -1949.5957894291
Atomization energy at 298.15 K (kcal/mol): -1961.5441882981
Atomization enthalpy at 298.15 K (kcal/mol): -1973.3990883261
Atomization free energy at 298.15 K (kcal/mol): -1809.8683603991