Molecule SMILES: C1CC1C2(CC2)CC=O
Rotational constants A, B, C (GHz): 2.8587, 1.08006, 0.92111
Dipole moment mu (Debye): 2.5425
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1344.1407
Zero-point vibrational energy (Hartree): 0.181224
Internal energy at 0 K (Hartree): -387.066864
Internal energy at 298.15 K (Hartree): -387.057515
Enthalpy at 298.15 K (Hartree): -387.056571
Free energy at 298.15 K (Hartree): -387.102103
Heat capacity at 298.15 K (cal/mol K): 34.742
Atomization energy at 0 K (kcal/mol): -2023.6117309971
Atomization energy at 298.15 K (kcal/mol): -2036.4097770521
Atomization enthalpy at 298.15 K (kcal/mol): -2048.26467708
Atomization free energy at 298.15 K (kcal/mol): -1883.098660699