Molecule SMILES: OC1CC2CC3C(C2)C13
Rotational constants A, B, C (GHz): 2.69492, 1.733, 1.53543
Dipole moment mu (Debye): 1.2987
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 979.5591
Zero-point vibrational energy (Hartree): 0.186833
Internal energy at 0 K (Hartree): -387.107846
Internal energy at 298.15 K (Hartree): -387.100662
Enthalpy at 298.15 K (Hartree): -387.099718
Free energy at 298.15 K (Hartree): -387.139305
Heat capacity at 298.15 K (cal/mol K): 30.225
Atomization energy at 0 K (kcal/mol): -2049.328304835
Atomization energy at 298.15 K (kcal/mol): -2063.4849078751
Atomization enthalpy at 298.15 K (kcal/mol): -2075.339807903
Atomization free energy at 298.15 K (kcal/mol): -1906.443250517