Molecule SMILES: CC1(CCOCC1)CO
Rotational constants A, B, C (GHz): 2.91101, 1.13818, 1.03791
Dipole moment mu (Debye): 2.0078
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1274.6133
Zero-point vibrational energy (Hartree): 0.206596
Internal energy at 0 K (Hartree): -425.433141
Internal energy at 298.15 K (Hartree): -425.423787
Enthalpy at 298.15 K (Hartree): -425.422843
Free energy at 298.15 K (Hartree): -425.466585
Heat capacity at 298.15 K (cal/mol K): 36.521
Atomization energy at 0 K (kcal/mol): -2116.435372313
Atomization energy at 298.15 K (kcal/mol): -2131.006758802
Atomization enthalpy at 298.15 K (kcal/mol): -2144.04765084
Atomization free energy at 298.15 K (kcal/mol): -1961.168937916