Molecule SMILES: O=C1C2COC11CCC21
Rotational constants A, B, C (GHz): 2.49444, 1.98953, 1.63024
Dipole moment mu (Debye): 2.8157
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 899.422
Zero-point vibrational energy (Hartree): 0.137046
Internal energy at 0 K (Hartree): -421.765005
Internal energy at 298.15 K (Hartree): -421.758167
Enthalpy at 298.15 K (Hartree): -421.757223
Free energy at 298.15 K (Hartree): -421.795949
Heat capacity at 298.15 K (cal/mol K): 27.831
Atomization energy at 0 K (kcal/mol): -1698.201878831
Atomization energy at 298.15 K (kcal/mol): -1709.0207615001
Atomization enthalpy at 298.15 K (kcal/mol): -1718.503677508
Atomization free energy at 298.15 K (kcal/mol): -1581.47955725