Molecule SMILES: CC1CC2C(CO)CC12
Rotational constants A, B, C (GHz): 3.14438, 0.98561, 0.95552
Dipole moment mu (Debye): 1.2548
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1388.5718
Zero-point vibrational energy (Hartree): 0.205943
Internal energy at 0 K (Hartree): -388.260174
Internal energy at 298.15 K (Hartree): -388.250833
Enthalpy at 298.15 K (Hartree): -388.249889
Free energy at 298.15 K (Hartree): -388.294467
Heat capacity at 298.15 K (cal/mol K): 35.816
Atomization energy at 0 K (kcal/mol): -2144.5728758731
Atomization energy at 298.15 K (kcal/mol): -2159.1530474881
Atomization enthalpy at 298.15 K (kcal/mol): -2172.193939526
Atomization free energy at 298.15 K (kcal/mol): -1990.0952202891