Molecule SMILES: CC(C)(O)C1OC1CO
Rotational constants A, B, C (GHz): 3.00503, 0.96911, 0.90798
Dipole moment mu (Debye): 2.5153
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1402.8461
Zero-point vibrational energy (Hartree): 0.179088
Internal energy at 0 K (Hartree): -461.335665
Internal energy at 298.15 K (Hartree): -461.325165
Enthalpy at 298.15 K (Hartree): -461.324221
Free energy at 298.15 K (Hartree): -461.371244
Heat capacity at 298.15 K (cal/mol K): 38.845
Atomization energy at 0 K (kcal/mol): -1918.9350721801
Atomization energy at 298.15 K (kcal/mol): -1931.009600358
Atomization enthalpy at 298.15 K (kcal/mol): -1942.864500386
Atomization free energy at 298.15 K (kcal/mol): -1778.123307598