Molecule SMILES: CC12CC3C1C=CC23
Rotational constants A, B, C (GHz): 3.31404, 2.48559, 2.00494
Dipole moment mu (Debye): 0.2579
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 768.6541
Zero-point vibrational energy (Hartree): 0.15525
Internal energy at 0 K (Hartree): -310.621228
Internal energy at 298.15 K (Hartree): -310.614857
Enthalpy at 298.15 K (Hartree): -310.613913
Free energy at 298.15 K (Hartree): -310.651127
Heat capacity at 298.15 K (cal/mol K): 26.773
Atomization energy at 0 K (kcal/mol): -1784.837653898
Atomization energy at 298.15 K (kcal/mol): -1796.838763523
Atomization enthalpy at 298.15 K (kcal/mol): -1806.915303045
Atomization free energy at 298.15 K (kcal/mol): -1663.727789389