Molecule SMILES: CC1COC(C)(CO)O1
Rotational constants A, B, C (GHz): 2.94821, 1.12855, 1.08636
Dipole moment mu (Debye): 2.5853
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1257.8162
Zero-point vibrational energy (Hartree): 0.180965
Internal energy at 0 K (Hartree): -461.375775
Internal energy at 298.15 K (Hartree): -461.36611
Enthalpy at 298.15 K (Hartree): -461.365166
Free energy at 298.15 K (Hartree): -461.410343
Heat capacity at 298.15 K (cal/mol K): 36.147
Atomization energy at 0 K (kcal/mol): -1944.1044581701
Atomization energy at 298.15 K (kcal/mol): -1956.702956363
Atomization enthalpy at 298.15 K (kcal/mol): -1968.557856391
Atomization free energy at 298.15 K (kcal/mol): -1802.6582819891