Molecule SMILES: O=CC1CC23CC(C2)C13
Rotational constants A, B, C (GHz): 3.25842, 1.45446, 1.24073
Dipole moment mu (Debye): 2.6874
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1053.6618
Zero-point vibrational energy (Hartree): 0.159311
Internal energy at 0 K (Hartree): -385.77615
Internal energy at 298.15 K (Hartree): -385.768663
Enthalpy at 298.15 K (Hartree): -385.767718
Free energy at 298.15 K (Hartree): -385.808401
Heat capacity at 298.15 K (cal/mol K): 29.687
Atomization energy at 0 K (kcal/mol): -1841.528699485
Atomization energy at 298.15 K (kcal/mol): -1853.7180618101
Atomization enthalpy at 298.15 K (kcal/mol): -1864.386342319
Atomization free energy at 298.15 K (kcal/mol): -1712.5115940671