Molecule SMILES: C1CC2OCCOC2C1
Rotational constants A, B, C (GHz): 3.08666, 1.47343, 1.06962
Dipole moment mu (Debye): 0.1833
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1153.9455
Zero-point vibrational energy (Hartree): 0.186265
Internal energy at 0 K (Hartree): -424.236578
Internal energy at 298.15 K (Hartree): -424.229042
Enthalpy at 298.15 K (Hartree): -424.228098
Free energy at 298.15 K (Hartree): -424.268588
Heat capacity at 298.15 K (cal/mol K): 30.313
Atomization energy at 0 K (kcal/mol): -1993.4329406601
Atomization energy at 298.15 K (kcal/mol): -2007.368033023
Atomization enthalpy at 298.15 K (kcal/mol): -2019.222933051
Atomization free energy at 298.15 K (kcal/mol): -1850.6376201291