Molecule SMILES: CCC1CC2CC12O
Rotational constants A, B, C (GHz): 3.47653, 1.47433, 1.26049
Dipole moment mu (Debye): 1.1726
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1060.0998
Zero-point vibrational energy (Hartree): 0.176426
Internal energy at 0 K (Hartree): -348.976984
Internal energy at 298.15 K (Hartree): -348.96854
Enthalpy at 298.15 K (Hartree): -348.967596
Free energy at 298.15 K (Hartree): -349.009583
Heat capacity at 298.15 K (cal/mol K): 32.309
Atomization energy at 0 K (kcal/mol): -1871.0592730251
Atomization energy at 298.15 K (kcal/mol): -1883.5360344721
Atomization enthalpy at 298.15 K (kcal/mol): -1894.798566004
Atomization free energy at 298.15 K (kcal/mol): -1738.0166973721