Molecule SMILES: CC1CC2(CCC2)C1=O
Rotational constants A, B, C (GHz): 3.18756, 1.209, 1.05482
Dipole moment mu (Debye): 2.5533
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1246.0495
Zero-point vibrational energy (Hartree): 0.181921
Internal energy at 0 K (Hartree): -387.096759
Internal energy at 298.15 K (Hartree): -387.087665
Enthalpy at 298.15 K (Hartree): -387.086721
Free energy at 298.15 K (Hartree): -387.131033
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -2042.3711125521
Atomization energy at 298.15 K (kcal/mol): -2055.3291734021
Atomization enthalpy at 298.15 K (kcal/mol): -2067.18407343
Atomization free energy at 298.15 K (kcal/mol): -1901.2524960691