Molecule SMILES: CC1(CCO)CO1
Rotational constants A, B, C (GHz): 5.15211, 1.50126, 1.3437
Dipole moment mu (Debye): 1.6712
Isotropic polarizability alpha (Bohr^3): 60.11
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 928.774
Zero-point vibrational energy (Hartree): 0.146606
Internal energy at 0 K (Hartree): -346.83159
Internal energy at 298.15 K (Hartree): -346.823432
Enthalpy at 298.15 K (Hartree): -346.822488
Free energy at 298.15 K (Hartree): -346.864163
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -1547.3380475781
Atomization energy at 298.15 K (kcal/mol): -1557.3273633491
Atomization enthalpy at 298.15 K (kcal/mol): -1566.811534375
Atomization free energy at 298.15 K (kcal/mol): -1436.5212131961