Molecule SMILES: CC12CC3C1C2CC3=O
Rotational constants A, B, C (GHz): 3.90138, 1.34302, 1.20016
Dipole moment mu (Debye): 3.2252
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1079.5668
Zero-point vibrational energy (Hartree): 0.16033
Internal energy at 0 K (Hartree): -385.89896
Internal energy at 298.15 K (Hartree): -385.891403
Enthalpy at 298.15 K (Hartree): -385.890459
Free energy at 298.15 K (Hartree): -385.930692
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1918.5930797751
Atomization energy at 298.15 K (kcal/mol): -1930.7385164701
Atomization enthalpy at 298.15 K (kcal/mol): -1941.407424488
Atomization free energy at 298.15 K (kcal/mol): -1789.2502971861