Molecule SMILES: CCC1OC11COC1C
Rotational constants A, B, C (GHz): 3.30185, 0.96882, 0.8859
Dipole moment mu (Debye): 1.9289
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1433.0541
Zero-point vibrational energy (Hartree): 0.180133
Internal energy at 0 K (Hartree): -424.196956
Internal energy at 298.15 K (Hartree): -424.187229
Enthalpy at 298.15 K (Hartree): -424.186285
Free energy at 298.15 K (Hartree): -424.232025
Heat capacity at 298.15 K (cal/mol K): 35.378
Atomization energy at 0 K (kcal/mol): -1968.5697790621
Atomization energy at 298.15 K (kcal/mol): -1981.129999206
Atomization enthalpy at 298.15 K (kcal/mol): -1992.984899234
Atomization free energy at 298.15 K (kcal/mol): -1827.6940085621