Molecule SMILES: COC1CCCC(O)C1
Rotational constants A, B, C (GHz): 2.86771, 1.03099, 0.80501
Dipole moment mu (Debye): 2.4726
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1476.1881
Zero-point vibrational energy (Hartree): 0.20629
Internal energy at 0 K (Hartree): -425.438319
Internal energy at 298.15 K (Hartree): -425.42872
Enthalpy at 298.15 K (Hartree): -425.427776
Free energy at 298.15 K (Hartree): -425.472756
Heat capacity at 298.15 K (cal/mol K): 36.415
Atomization energy at 0 K (kcal/mol): -2119.684613915
Atomization energy at 298.15 K (kcal/mol): -2134.1022606991
Atomization enthalpy at 298.15 K (kcal/mol): -2147.143152737
Atomization free energy at 298.15 K (kcal/mol): -1965.0412959551