Molecule SMILES: OC12CCCC11CC2C1
Rotational constants A, B, C (GHz): 2.48576, 1.87049, 1.55831
Dipole moment mu (Debye): 1.1081
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 977.252
Zero-point vibrational energy (Hartree): 0.184806
Internal energy at 0 K (Hartree): -387.033265
Internal energy at 298.15 K (Hartree): -387.025758
Enthalpy at 298.15 K (Hartree): -387.024814
Free energy at 298.15 K (Hartree): -387.06467
Heat capacity at 298.15 K (cal/mol K): 31.711
Atomization energy at 0 K (kcal/mol): -2002.528056106
Atomization energy at 298.15 K (kcal/mol): -2016.481973739
Atomization enthalpy at 298.15 K (kcal/mol): -2028.336873767
Atomization free energy at 298.15 K (kcal/mol): -1859.6091163021