Molecule SMILES: CC1=CCC2(CO)CC12
Rotational constants A, B, C (GHz): 3.86775, 1.04762, 0.9362
Dipole moment mu (Debye): 1.7043
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1326.6875
Zero-point vibrational energy (Hartree): 0.182694
Internal energy at 0 K (Hartree): -387.093549
Internal energy at 298.15 K (Hartree): -387.084584
Enthalpy at 298.15 K (Hartree): -387.08364
Free energy at 298.15 K (Hartree): -387.126969
Heat capacity at 298.15 K (cal/mol K): 34.637
Atomization energy at 0 K (kcal/mol): -2040.3568086621
Atomization energy at 298.15 K (kcal/mol): -2053.3958181731
Atomization enthalpy at 298.15 K (kcal/mol): -2065.250718201
Atomization free energy at 298.15 K (kcal/mol): -1898.702299493