Molecule SMILES: CC12CCCC(O1)C2=O
Rotational constants A, B, C (GHz): 2.27905, 1.77785, 1.47647
Dipole moment mu (Debye): 2.1208
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1006.4799
Zero-point vibrational energy (Hartree): 0.159668
Internal energy at 0 K (Hartree): -423.044955
Internal energy at 298.15 K (Hartree): -423.036868
Enthalpy at 298.15 K (Hartree): -423.035924
Free energy at 298.15 K (Hartree): -423.077225
Heat capacity at 298.15 K (cal/mol K): 31.47
Atomization energy at 0 K (kcal/mol): -1873.5304034671
Atomization energy at 298.15 K (kcal/mol): -1885.3426328831
Atomization enthalpy at 298.15 K (kcal/mol): -1896.0115409011
Atomization free energy at 298.15 K (kcal/mol): -1744.2691970481