Molecule SMILES: C1CC2(C1)CC(=O)C2
Rotational constants A, B, C (GHz): 5.42344, 1.28677, 1.26962
Dipole moment mu (Debye): 2.9347
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1014.8939
Zero-point vibrational energy (Hartree): 0.153145
Internal energy at 0 K (Hartree): -347.803388
Internal energy at 298.15 K (Hartree): -347.79589
Enthalpy at 298.15 K (Hartree): -347.794945
Free energy at 298.15 K (Hartree): -347.835894
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1762.468840575
Atomization energy at 298.15 K (kcal/mol): -1773.762120048
Atomization enthalpy at 298.15 K (kcal/mol): -1783.838032061
Atomization free energy at 298.15 K (kcal/mol): -1642.738868357