Molecule SMILES: CC1(C)C(O)COC1=O
Rotational constants A, B, C (GHz): 1.98108, 1.7689, 1.40056
Dipole moment mu (Debye): 4.9251
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1044.8438
Zero-point vibrational energy (Hartree): 0.158257
Internal energy at 0 K (Hartree): -460.211893
Internal energy at 298.15 K (Hartree): -460.202731
Enthalpy at 298.15 K (Hartree): -460.201787
Free energy at 298.15 K (Hartree): -460.245297
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -1841.6096481461
Atomization energy at 298.15 K (kcal/mol): -1852.7466778781
Atomization enthalpy at 298.15 K (kcal/mol): -1863.4155858961
Atomization free energy at 298.15 K (kcal/mol): -1712.804013261