Molecule SMILES: CC1CCC1C(C)=O
Rotational constants A, B, C (GHz): 3.14831, 1.56067, 1.38791
Dipole moment mu (Debye): 2.5998
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1020.2333
Zero-point vibrational energy (Hartree): 0.175666
Internal energy at 0 K (Hartree): -349.022477
Internal energy at 298.15 K (Hartree): -349.013485
Enthalpy at 298.15 K (Hartree): -349.012541
Free energy at 298.15 K (Hartree): -349.056533
Heat capacity at 298.15 K (cal/mol K): 32.566
Atomization energy at 0 K (kcal/mol): -1899.606539962
Atomization energy at 298.15 K (kcal/mol): -1911.7394264771
Atomization enthalpy at 298.15 K (kcal/mol): -1923.001958009
Atomization free energy at 298.15 K (kcal/mol): -1767.4782449221