Molecule SMILES: CC1C2OC3OCC2C13
Rotational constants A, B, C (GHz): 3.71741, 1.56581, 1.46124
Dipole moment mu (Debye): 2.5052
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 965.423
Zero-point vibrational energy (Hartree): 0.162129
Internal energy at 0 K (Hartree): -423.015652
Internal energy at 298.15 K (Hartree): -423.008849
Enthalpy at 298.15 K (Hartree): -423.007905
Free energy at 298.15 K (Hartree): -423.046533
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1855.14250724
Atomization energy at 298.15 K (kcal/mol): -1867.760458212
Atomization enthalpy at 298.15 K (kcal/mol): -1878.42936623
Atomization free energy at 298.15 K (kcal/mol): -1725.00969082