Molecule SMILES: CCC1C2COC1OC2
Rotational constants A, B, C (GHz): 2.8972, 1.33274, 1.27201
Dipole moment mu (Debye): 2.5011
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1132.2084
Zero-point vibrational energy (Hartree): 0.184874
Internal energy at 0 K (Hartree): -424.237436
Internal energy at 298.15 K (Hartree): -424.229464
Enthalpy at 298.15 K (Hartree): -424.228519
Free energy at 298.15 K (Hartree): -424.270081
Heat capacity at 298.15 K (cal/mol K): 31.264
Atomization energy at 0 K (kcal/mol): -1993.9713433821
Atomization energy at 298.15 K (kcal/mol): -2007.6328418211
Atomization enthalpy at 298.15 K (kcal/mol): -2019.4871143401
Atomization free energy at 298.15 K (kcal/mol): -1851.5744910661