Molecule SMILES: OC12CC3CC1C=CC23
Rotational constants A, B, C (GHz): 2.38602, 2.22427, 1.72746
Dipole moment mu (Debye): 1.4159
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 886.9274
Zero-point vibrational energy (Hartree): 0.162214
Internal energy at 0 K (Hartree): -385.879615
Internal energy at 298.15 K (Hartree): -385.87287
Enthalpy at 298.15 K (Hartree): -385.871926
Free energy at 298.15 K (Hartree): -385.910141
Heat capacity at 298.15 K (cal/mol K): 29.089
Atomization energy at 0 K (kcal/mol): -1906.4539181701
Atomization energy at 298.15 K (kcal/mol): -1919.1088921731
Atomization enthalpy at 298.15 K (kcal/mol): -1929.777800191
Atomization free energy at 298.15 K (kcal/mol): -1776.354359727