Molecule SMILES: COC(C)C(O)C1CO1
Rotational constants A, B, C (GHz): 2.63002, 1.15592, 0.93729
Dipole moment mu (Debye): 2.1943
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1341.3155
Zero-point vibrational energy (Hartree): 0.179439
Internal energy at 0 K (Hartree): -461.326552
Internal energy at 298.15 K (Hartree): -461.316099
Enthalpy at 298.15 K (Hartree): -461.315154
Free energy at 298.15 K (Hartree): -461.362769
Heat capacity at 298.15 K (cal/mol K): 37.169
Atomization energy at 0 K (kcal/mol): -1913.2165826631
Atomization energy at 298.15 K (kcal/mol): -1925.3206037641
Atomization enthalpy at 298.15 K (kcal/mol): -1937.1748762831
Atomization free energy at 298.15 K (kcal/mol): -1772.805168823