Molecule SMILES: COC(C)CCC1CO1
Rotational constants A, B, C (GHz): 3.6878, 0.66565, 0.59223
Dipole moment mu (Debye): 1.6703
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1928.3881
Zero-point vibrational energy (Hartree): 0.20303
Internal energy at 0 K (Hartree): -425.399478
Internal energy at 298.15 K (Hartree): -425.388662
Enthalpy at 298.15 K (Hartree): -425.387718
Free energy at 298.15 K (Hartree): -425.436672
Heat capacity at 298.15 K (cal/mol K): 38.128
Atomization energy at 0 K (kcal/mol): -2095.3115368461
Atomization energy at 298.15 K (kcal/mol): -2108.965505177
Atomization enthalpy at 298.15 K (kcal/mol): -2122.006397215
Atomization free energy at 298.15 K (kcal/mol): -1942.398261199