Molecule SMILES: CC1CC2CC(=O)C=C12
Rotational constants A, B, C (GHz): 3.59049, 1.18266, 0.96652
Dipole moment mu (Debye): 4.2615
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1238.9943
Zero-point vibrational energy (Hartree): 0.159901
Internal energy at 0 K (Hartree): -385.909346
Internal energy at 298.15 K (Hartree): -385.901318
Enthalpy at 298.15 K (Hartree): -385.900374
Free energy at 298.15 K (Hartree): -385.941982
Heat capacity at 298.15 K (cal/mol K): 31.184
Atomization energy at 0 K (kcal/mol): -1925.1103882491
Atomization energy at 298.15 K (kcal/mol): -1936.9602682051
Atomization enthalpy at 298.15 K (kcal/mol): -1947.629176223
Atomization free energy at 298.15 K (kcal/mol): -1796.3348737961