Molecule SMILES: C1OC2C1C1CC2CO1
Rotational constants A, B, C (GHz): 2.8882, 1.84241, 1.79364
Dipole moment mu (Debye): 2.131
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 881.4117
Zero-point vibrational energy (Hartree): 0.163534
Internal energy at 0 K (Hartree): -423.012612
Internal energy at 298.15 K (Hartree): -423.006322
Enthalpy at 298.15 K (Hartree): -423.005378
Free energy at 298.15 K (Hartree): -423.04302
Heat capacity at 298.15 K (cal/mol K): 26.732
Atomization energy at 0 K (kcal/mol): -1853.2348798801
Atomization energy at 298.15 K (kcal/mol): -1866.174742969
Atomization enthalpy at 298.15 K (kcal/mol): -1876.843650987
Atomization free energy at 298.15 K (kcal/mol): -1722.805251703