Molecule SMILES: OC1CCOCC2CC12
Rotational constants A, B, C (GHz): 2.17702, 1.82361, 1.27492
Dipole moment mu (Debye): 1.7881
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1068.9209
Zero-point vibrational energy (Hartree): 0.184928
Internal energy at 0 K (Hartree): -424.210976
Internal energy at 298.15 K (Hartree): -424.202893
Enthalpy at 298.15 K (Hartree): -424.201949
Free energy at 298.15 K (Hartree): -424.24303
Heat capacity at 298.15 K (cal/mol K): 32.73
Atomization energy at 0 K (kcal/mol): -1977.3674552421
Atomization energy at 298.15 K (kcal/mol): -1990.959300182
Atomization enthalpy at 298.15 K (kcal/mol): -2002.81420021
Atomization free energy at 298.15 K (kcal/mol): -1834.599745107