Molecule SMILES: CC12CC(C1)C=CCC2
Rotational constants A, B, C (GHz): 2.62078, 1.64155, 1.23772
Dipole moment mu (Debye): 0.2913
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1118.0133
Zero-point vibrational energy (Hartree): 0.208304
Internal energy at 0 K (Hartree): -351.160324
Internal energy at 298.15 K (Hartree): -351.152208
Enthalpy at 298.15 K (Hartree): -351.151264
Free energy at 298.15 K (Hartree): -351.192204
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -2218.591954986
Atomization energy at 298.15 K (kcal/mol): -2233.9414526351
Atomization enthalpy at 298.15 K (kcal/mol): -2246.982344673
Atomization free energy at 298.15 K (kcal/mol): -2062.8561438571