Molecule SMILES: CCC1CC2(CC2)C1=O
Rotational constants A, B, C (GHz): 3.37009, 1.07851, 0.91953
Dipole moment mu (Debye): 2.6921
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1360.8419
Zero-point vibrational energy (Hartree): 0.181574
Internal energy at 0 K (Hartree): -387.097005
Internal energy at 298.15 K (Hartree): -387.087654
Enthalpy at 298.15 K (Hartree): -387.08671
Free energy at 298.15 K (Hartree): -387.131585
Heat capacity at 298.15 K (cal/mol K): 34.782
Atomization energy at 0 K (kcal/mol): -2042.5254797661
Atomization energy at 298.15 K (kcal/mol): -2055.3222708031
Atomization enthalpy at 298.15 K (kcal/mol): -2067.177170831
Atomization free energy at 298.15 K (kcal/mol): -1901.598881037