Molecule SMILES: COCC(OC)C(C)O
Rotational constants A, B, C (GHz): 1.76141, 1.23747, 0.81628
Dipole moment mu (Debye): 2.9676
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1511.4217
Zero-point vibrational energy (Hartree): 0.202142
Internal energy at 0 K (Hartree): -462.539019
Internal energy at 298.15 K (Hartree): -462.527518
Enthalpy at 298.15 K (Hartree): -462.526574
Free energy at 298.15 K (Hartree): -462.576402
Heat capacity at 298.15 K (cal/mol K): 40.253
Atomization energy at 0 K (kcal/mol): -2046.1989174521
Atomization energy at 298.15 K (kcal/mol): -2059.422414609
Atomization enthalpy at 298.15 K (kcal/mol): -2072.463306647
Atomization free energy at 298.15 K (kcal/mol): -1893.148217334