Molecule SMILES: C1COCC1(CO)CO
Rotational constants A, B, C (GHz): 2.46817, 1.25715, 1.12929
Dipole moment mu (Debye): 3.1866
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1199.0364
Zero-point vibrational energy (Hartree): 0.18334
Internal energy at 0 K (Hartree): -461.356319
Internal energy at 298.15 K (Hartree): -461.347048
Enthalpy at 298.15 K (Hartree): -461.346104
Free energy at 298.15 K (Hartree): -461.390512
Heat capacity at 298.15 K (cal/mol K): 34.848
Atomization energy at 0 K (kcal/mol): -1931.8956430661
Atomization energy at 298.15 K (kcal/mol): -1944.741379805
Atomization enthalpy at 298.15 K (kcal/mol): -1956.5962798331
Atomization free energy at 298.15 K (kcal/mol): -1790.21415101