Molecule SMILES: OC1CC2CCC12C=O
Rotational constants A, B, C (GHz): 2.19102, 1.57148, 1.20534
Dipole moment mu (Debye): 3.0076
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1102.7264
Zero-point vibrational energy (Hartree): 0.158522
Internal energy at 0 K (Hartree): -423.007902
Internal energy at 298.15 K (Hartree): -422.999331
Enthalpy at 298.15 K (Hartree): -422.998387
Free energy at 298.15 K (Hartree): -423.041315
Heat capacity at 298.15 K (cal/mol K): 32.404
Atomization energy at 0 K (kcal/mol): -1850.2793124901
Atomization energy at 298.15 K (kcal/mol): -1861.78782755
Atomization enthalpy at 298.15 K (kcal/mol): -1872.456735568
Atomization free energy at 298.15 K (kcal/mol): -1721.735348858