Molecule SMILES: C1COCCC1(CO)O
Rotational constants A, B, C (GHz): 3.12245, 1.16944, 1.05074
Dipole moment mu (Debye): 3.085
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1219.4556
Zero-point vibrational energy (Hartree): 0.183236
Internal energy at 0 K (Hartree): -461.367526
Internal energy at 298.15 K (Hartree): -461.358554
Enthalpy at 298.15 K (Hartree): -461.35761
Free energy at 298.15 K (Hartree): -461.400658
Heat capacity at 298.15 K (cal/mol K): 35.08
Atomization energy at 0 K (kcal/mol): -1938.9281364291
Atomization energy at 298.15 K (kcal/mol): -1951.961498359
Atomization enthalpy at 298.15 K (kcal/mol): -1963.816398387
Atomization free energy at 298.15 K (kcal/mol): -1796.5808573241