Molecule SMILES: CC(C)(O)C1CO1
Rotational constants A, B, C (GHz): 4.05904, 2.15603, 1.98902
Dipole moment mu (Debye): 1.5465
Isotropic polarizability alpha (Bohr^3): 59.77
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3459
Electronic spatial extent r2 (Bohr^2): 748.4251
Zero-point vibrational energy (Hartree): 0.146283
Internal energy at 0 K (Hartree): -346.839595
Internal energy at 298.15 K (Hartree): -346.831766
Enthalpy at 298.15 K (Hartree): -346.830822
Free energy at 298.15 K (Hartree): -346.870906
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1552.361257123
Atomization energy at 298.15 K (kcal/mol): -1562.557023355
Atomization enthalpy at 298.15 K (kcal/mol): -1572.041194381
Atomization free energy at 298.15 K (kcal/mol): -1440.752506383