Molecule SMILES: OC12CC34CC=C(C13)C24
Rotational constants A, B, C (GHz): 3.39337, 1.65217, 1.37761
Dipole moment mu (Debye): 1.4779
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 948.1845
Zero-point vibrational energy (Hartree): 0.135036
Internal energy at 0 K (Hartree): -384.576055
Internal energy at 298.15 K (Hartree): -384.568668
Enthalpy at 298.15 K (Hartree): -384.567724
Free energy at 298.15 K (Hartree): -384.607015
Heat capacity at 298.15 K (cal/mol K): 30.795
Atomization energy at 0 K (kcal/mol): -1716.309906044
Atomization energy at 298.15 K (kcal/mol): -1726.784913781
Atomization enthalpy at 298.15 K (kcal/mol): -1736.267829789
Atomization free energy at 298.15 K (kcal/mol): -1599.853648279