Molecule SMILES: CCC12CC1CCC2=O
Rotational constants A, B, C (GHz): 2.59563, 1.50048, 1.10444
Dipole moment mu (Debye): 2.912
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1175.6664
Zero-point vibrational energy (Hartree): 0.183269
Internal energy at 0 K (Hartree): -387.125462
Internal energy at 298.15 K (Hartree): -387.116752
Enthalpy at 298.15 K (Hartree): -387.115808
Free energy at 298.15 K (Hartree): -387.158681
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -2060.3825033791
Atomization energy at 298.15 K (kcal/mol): -2073.5815276851
Atomization enthalpy at 298.15 K (kcal/mol): -2085.436427713
Atomization free energy at 298.15 K (kcal/mol): -1918.6018649011