Molecule SMILES: C1CC12CC3(C2=O)CC3
Rotational constants A, B, C (GHz): 3.29351, 1.2697, 1.07831
Dipole moment mu (Debye): 2.8653
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1180.8554
Zero-point vibrational energy (Hartree): 0.158839
Internal energy at 0 K (Hartree): -385.877622
Internal energy at 298.15 K (Hartree): -385.869246
Enthalpy at 298.15 K (Hartree): -385.868302
Free energy at 298.15 K (Hartree): -385.910785
Heat capacity at 298.15 K (cal/mol K): 32.044
Atomization energy at 0 K (kcal/mol): -1905.203292733
Atomization energy at 298.15 K (kcal/mol): -1916.834799557
Atomization enthalpy at 298.15 K (kcal/mol): -1927.503707575
Atomization free energy at 298.15 K (kcal/mol): -1776.758475523