Molecule SMILES: CC12CC3C(C1)C3C2=O
Rotational constants A, B, C (GHz): 2.50102, 1.98233, 1.55472
Dipole moment mu (Debye): 3.1109
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 940.307
Zero-point vibrational energy (Hartree): 0.161448
Internal energy at 0 K (Hartree): -385.92916
Internal energy at 298.15 K (Hartree): -385.921879
Enthalpy at 298.15 K (Hartree): -385.920935
Free energy at 298.15 K (Hartree): -385.960473
Heat capacity at 298.15 K (cal/mol K): 29.761
Atomization energy at 0 K (kcal/mol): -1937.5438515751
Atomization energy at 298.15 K (kcal/mol): -1949.8624807541
Atomization enthalpy at 298.15 K (kcal/mol): -1960.531388772
Atomization free energy at 298.15 K (kcal/mol): -1807.9381427151