Molecule SMILES: CC1CC2=CCC(=O)C12
Rotational constants A, B, C (GHz): 2.46061, 1.71124, 1.21163
Dipole moment mu (Debye): 2.4188
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1071.2927
Zero-point vibrational energy (Hartree): 0.159367
Internal energy at 0 K (Hartree): -385.896305
Internal energy at 298.15 K (Hartree): -385.888255
Enthalpy at 298.15 K (Hartree): -385.887311
Free energy at 298.15 K (Hartree): -385.928917
Heat capacity at 298.15 K (cal/mol K): 31.346
Atomization energy at 0 K (kcal/mol): -1916.92704338
Atomization energy at 298.15 K (kcal/mol): -1928.7631181381
Atomization enthalpy at 298.15 K (kcal/mol): -1939.432026156
Atomization free energy at 298.15 K (kcal/mol): -1788.1364687111