Molecule SMILES: CC1CCC1CC=O
Rotational constants A, B, C (GHz): 3.704, 1.24004, 1.04669
Dipole moment mu (Debye): 2.8208
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1173.1392
Zero-point vibrational energy (Hartree): 0.175959
Internal energy at 0 K (Hartree): -349.008306
Internal energy at 298.15 K (Hartree): -348.999526
Enthalpy at 298.15 K (Hartree): -348.998582
Free energy at 298.15 K (Hartree): -349.042406
Heat capacity at 298.15 K (cal/mol K): 31.755
Atomization energy at 0 K (kcal/mol): -1890.7141099231
Atomization energy at 298.15 K (kcal/mol): -1902.9800283461
Atomization enthalpy at 298.15 K (kcal/mol): -1914.242559878
Atomization free energy at 298.15 K (kcal/mol): -1758.6134252791