Molecule SMILES: CC1(OCC2CC12)C=O
Rotational constants A, B, C (GHz): 2.51272, 1.46482, 1.41219
Dipole moment mu (Debye): 1.8041
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1049.274
Zero-point vibrational energy (Hartree): 0.15833
Internal energy at 0 K (Hartree): -423.032003
Internal energy at 298.15 K (Hartree): -423.02351
Enthalpy at 298.15 K (Hartree): -423.022566
Free energy at 298.15 K (Hartree): -423.065232
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1865.402906899
Atomization energy at 298.15 K (kcal/mol): -1876.960367661
Atomization enthalpy at 298.15 K (kcal/mol): -1887.629275679
Atomization free energy at 298.15 K (kcal/mol): -1736.743481611