Molecule SMILES: CCC12CC1CC(=O)C2
Rotational constants A, B, C (GHz): 3.15388, 1.15266, 0.96725
Dipole moment mu (Debye): 2.8816
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1291.5511
Zero-point vibrational energy (Hartree): 0.182364
Internal energy at 0 K (Hartree): -387.122582
Internal energy at 298.15 K (Hartree): -387.113796
Enthalpy at 298.15 K (Hartree): -387.112852
Free energy at 298.15 K (Hartree): -387.156207
Heat capacity at 298.15 K (cal/mol K): 33.908
Atomization energy at 0 K (kcal/mol): -2058.5752774591
Atomization energy at 298.15 K (kcal/mol): -2071.7266110811
Atomization enthalpy at 298.15 K (kcal/mol): -2083.581511109
Atomization free energy at 298.15 K (kcal/mol): -1917.0494076351