Molecule SMILES: COCC1(CCO)CO1
Rotational constants A, B, C (GHz): 2.37837, 0.91609, 0.71814
Dipole moment mu (Debye): 2.3624
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1622.7256
Zero-point vibrational energy (Hartree): 0.179702
Internal energy at 0 K (Hartree): -461.319089
Internal energy at 298.15 K (Hartree): -461.308496
Enthalpy at 298.15 K (Hartree): -461.307551
Free energy at 298.15 K (Hartree): -461.355775
Heat capacity at 298.15 K (cal/mol K): 37.055
Atomization energy at 0 K (kcal/mol): -1908.5334829961
Atomization energy at 298.15 K (kcal/mol): -1920.5496528371
Atomization enthalpy at 298.15 K (kcal/mol): -1932.403925356
Atomization free energy at 298.15 K (kcal/mol): -1768.4163708771