Molecule SMILES: COC(C)C(C)OC=O
Rotational constants A, B, C (GHz): 3.34451, 0.83803, 0.70641
Dipole moment mu (Debye): 3.8024
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1610.7122
Zero-point vibrational energy (Hartree): 0.178397
Internal energy at 0 K (Hartree): -461.382867
Internal energy at 298.15 K (Hartree): -461.371776
Enthalpy at 298.15 K (Hartree): -461.370831
Free energy at 298.15 K (Hartree): -461.420301
Heat capacity at 298.15 K (cal/mol K): 38.148
Atomization energy at 0 K (kcal/mol): -1948.5547519981
Atomization energy at 298.15 K (kcal/mol): -1960.258422357
Atomization enthalpy at 298.15 K (kcal/mol): -1972.112694876
Atomization free energy at 298.15 K (kcal/mol): -1808.9070166111