Molecule SMILES: CC1CCC11CC1CO
Rotational constants A, B, C (GHz): 2.83185, 1.03023, 0.8917
Dipole moment mu (Debye): 1.458
Isotropic polarizability alpha (Bohr^3): 86.74
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1421.3205
Zero-point vibrational energy (Hartree): 0.204657
Internal energy at 0 K (Hartree): -388.263667
Internal energy at 298.15 K (Hartree): -388.253699
Enthalpy at 298.15 K (Hartree): -388.252754
Free energy at 298.15 K (Hartree): -388.298846
Heat capacity at 298.15 K (cal/mol K): 37.29
Atomization energy at 0 K (kcal/mol): -2146.7647648101
Atomization energy at 298.15 K (kcal/mol): -2160.9514882821
Atomization enthalpy at 298.15 K (kcal/mol): -2173.991752811
Atomization free energy at 298.15 K (kcal/mol): -1992.8430822001