Molecule SMILES: CC1=C(COC1)CO
Rotational constants A, B, C (GHz): 3.23121, 1.68754, 1.14029
Dipole moment mu (Debye): 2.4377
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1037.7034
Zero-point vibrational energy (Hartree): 0.152535
Internal energy at 0 K (Hartree): -384.939589
Internal energy at 298.15 K (Hartree): -384.930642
Enthalpy at 298.15 K (Hartree): -384.929698
Free energy at 298.15 K (Hartree): -384.974637
Heat capacity at 298.15 K (cal/mol K): 30.877
Atomization energy at 0 K (kcal/mol): -1711.2603411211
Atomization energy at 298.15 K (kcal/mol): -1721.643732544
Atomization enthalpy at 298.15 K (kcal/mol): -1731.720272066
Atomization free energy at 298.15 K (kcal/mol): -1592.869473109