Molecule SMILES: CCC1CCC1COC
Rotational constants A, B, C (GHz): 2.85713, 0.83421, 0.70445
Dipole moment mu (Debye): 0.9942
Isotropic polarizability alpha (Bohr^3): 90.21
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1735.9719
Zero-point vibrational energy (Hartree): 0.227971
Internal energy at 0 K (Hartree): -389.47481
Internal energy at 298.15 K (Hartree): -389.464143
Enthalpy at 298.15 K (Hartree): -389.463198
Free energy at 298.15 K (Hartree): -389.511082
Heat capacity at 298.15 K (cal/mol K): 38.668
Atomization energy at 0 K (kcal/mol): -2278.9162776831
Atomization energy at 298.15 K (kcal/mol): -2294.4414778521
Atomization enthalpy at 298.15 K (kcal/mol): -2308.667734391
Atomization free energy at 298.15 K (kcal/mol): -2112.3095006381