Molecule SMILES: CC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 5.57165, 2.1507, 1.89008
Dipole moment mu (Debye): 3.5071
Isotropic polarizability alpha (Bohr^3): 62.13
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 711.9686
Zero-point vibrational energy (Hartree): 0.124714
Internal energy at 0 K (Hartree): -308.516808
Internal energy at 298.15 K (Hartree): -308.510297
Enthalpy at 298.15 K (Hartree): -308.509353
Free energy at 298.15 K (Hartree): -308.546939
Heat capacity at 298.15 K (cal/mol K): 24.837
Atomization energy at 0 K (kcal/mol): -1486.8279822171
Atomization energy at 298.15 K (kcal/mol): -1496.074327332
Atomization enthalpy at 298.15 K (kcal/mol): -1504.372506348
Atomization free energy at 298.15 K (kcal/mol): -1388.1057563011