Molecule SMILES: COCC(C)(O)C(C)C
Rotational constants A, B, C (GHz): 2.74135, 0.94881, 0.85798
Dipole moment mu (Debye): 2.1631
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1537.2609
Zero-point vibrational energy (Hartree): 0.225464
Internal energy at 0 K (Hartree): -426.626678
Internal energy at 298.15 K (Hartree): -426.615028
Enthalpy at 298.15 K (Hartree): -426.614083
Free energy at 298.15 K (Hartree): -426.663019
Heat capacity at 298.15 K (cal/mol K): 43.052
Atomization energy at 0 K (kcal/mol): -2237.5389617321
Atomization energy at 298.15 K (kcal/mol): -2252.446693045
Atomization enthalpy at 298.15 K (kcal/mol): -2266.672949584
Atomization free energy at 298.15 K (kcal/mol): -2070.719459136