Molecule SMILES: CCC1OCOC2CC12
Rotational constants A, B, C (GHz): 3.05864, 1.28852, 1.0098
Dipole moment mu (Debye): 1.7668
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1237.3361
Zero-point vibrational energy (Hartree): 0.183595
Internal energy at 0 K (Hartree): -424.216713
Internal energy at 298.15 K (Hartree): -424.208241
Enthalpy at 298.15 K (Hartree): -424.207296
Free energy at 298.15 K (Hartree): -424.249849
Heat capacity at 298.15 K (cal/mol K): 32.752
Atomization energy at 0 K (kcal/mol): -1980.9674743751
Atomization energy at 298.15 K (kcal/mol): -1994.315218314
Atomization enthalpy at 298.15 K (kcal/mol): -2006.169490833
Atomization free energy at 298.15 K (kcal/mol): -1838.878728978