Molecule SMILES: CCC1CCOC11CC1
Rotational constants A, B, C (GHz): 2.26889, 1.41608, 0.98027
Dipole moment mu (Debye): 1.5681
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1302.4381
Zero-point vibrational energy (Hartree): 0.206213
Internal energy at 0 K (Hartree): -388.288452
Internal energy at 298.15 K (Hartree): -388.279275
Enthalpy at 298.15 K (Hartree): -388.27833
Free energy at 298.15 K (Hartree): -388.323112
Heat capacity at 298.15 K (cal/mol K): 35.344
Atomization energy at 0 K (kcal/mol): -2162.3175753751
Atomization energy at 298.15 K (kcal/mol): -2177.0006584661
Atomization enthalpy at 298.15 K (kcal/mol): -2190.040922995
Atomization free energy at 298.15 K (kcal/mol): -2008.070215594