Molecule SMILES: CC1C2CC1C(=O)C2C
Rotational constants A, B, C (GHz): 2.52076, 1.45879, 1.24731
Dipole moment mu (Debye): 3.0601
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1134.8484
Zero-point vibrational energy (Hartree): 0.183385
Internal energy at 0 K (Hartree): -387.10668
Internal energy at 298.15 K (Hartree): -387.09821
Enthalpy at 298.15 K (Hartree): -387.097266
Free energy at 298.15 K (Hartree): -387.139334
Heat capacity at 298.15 K (cal/mol K): 33.252
Atomization energy at 0 K (kcal/mol): -2048.596629341
Atomization energy at 298.15 K (kcal/mol): -2061.9462558071
Atomization enthalpy at 298.15 K (kcal/mol): -2073.801155835
Atomization free energy at 298.15 K (kcal/mol): -1906.4614482781