Molecule SMILES: OC1C23CCC12CCC3
Rotational constants A, B, C (GHz): 2.60296, 1.55541, 1.46836
Dipole moment mu (Debye): 1.4714
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1040.8188
Zero-point vibrational energy (Hartree): 0.184702
Internal energy at 0 K (Hartree): -387.061777
Internal energy at 298.15 K (Hartree): -387.05392
Enthalpy at 298.15 K (Hartree): -387.052976
Free energy at 298.15 K (Hartree): -387.09345
Heat capacity at 298.15 K (cal/mol K): 32.31
Atomization energy at 0 K (kcal/mol): -2020.4195927141
Atomization energy at 298.15 K (kcal/mol): -2034.1538821971
Atomization enthalpy at 298.15 K (kcal/mol): -2046.008782225
Atomization free energy at 298.15 K (kcal/mol): -1877.668825322