Molecule SMILES: CC(C)(C)C1OC1CO
Rotational constants A, B, C (GHz): 2.94931, 0.93714, 0.88371
Dipole moment mu (Debye): 1.8848
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1466.6221
Zero-point vibrational energy (Hartree): 0.202788
Internal energy at 0 K (Hartree): -425.405752
Internal energy at 298.15 K (Hartree): -425.394978
Enthalpy at 298.15 K (Hartree): -425.394033
Free energy at 298.15 K (Hartree): -425.441618
Heat capacity at 298.15 K (cal/mol K): 40.014
Atomization energy at 0 K (kcal/mol): -2099.2485283121
Atomization energy at 298.15 K (kcal/mol): -2112.928852021
Atomization enthalpy at 298.15 K (kcal/mol): -2125.96911655
Atomization free energy at 298.15 K (kcal/mol): -1945.5019207131