Molecule SMILES: CC12CCCC(CO1)O2
Rotational constants A, B, C (GHz): 2.54602, 1.81246, 1.49486
Dipole moment mu (Debye): 1.2712
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1000.5347
Zero-point vibrational energy (Hartree): 0.184888
Internal energy at 0 K (Hartree): -424.260676
Internal energy at 298.15 K (Hartree): -424.252979
Enthalpy at 298.15 K (Hartree): -424.252035
Free energy at 298.15 K (Hartree): -424.292232
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -2008.5546525421
Atomization energy at 298.15 K (kcal/mol): -2022.3887159561
Atomization enthalpy at 298.15 K (kcal/mol): -2034.243615984
Atomization free energy at 298.15 K (kcal/mol): -1865.4744429251