Molecule SMILES: COC1(C)CCC11CO1
Rotational constants A, B, C (GHz): 2.46424, 1.37344, 1.23308
Dipole moment mu (Debye): 2.1293
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1161.2454
Zero-point vibrational energy (Hartree): 0.180121
Internal energy at 0 K (Hartree): -424.187769
Internal energy at 298.15 K (Hartree): -424.178244
Enthalpy at 298.15 K (Hartree): -424.177299
Free energy at 298.15 K (Hartree): -424.221819
Heat capacity at 298.15 K (cal/mol K): 35.765
Atomization energy at 0 K (kcal/mol): -1962.8048538791
Atomization energy at 298.15 K (kcal/mol): -1975.491830841
Atomization enthalpy at 298.15 K (kcal/mol): -1987.34610336
Atomization free energy at 298.15 K (kcal/mol): -1821.2896517081