Molecule SMILES: CCC1(CC(=O)C1)C
Rotational constants A, B, C (GHz): 3.9839, 1.26768, 1.19944
Dipole moment mu (Debye): 2.9984
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1104.7036
Zero-point vibrational energy (Hartree): 0.174678
Internal energy at 0 K (Hartree): -349.025232
Internal energy at 298.15 K (Hartree): -349.016344
Enthalpy at 298.15 K (Hartree): -349.0154
Free energy at 298.15 K (Hartree): -349.058828
Heat capacity at 298.15 K (cal/mol K): 33.393
Atomization energy at 0 K (kcal/mol): -1901.3353272571
Atomization energy at 298.15 K (kcal/mol): -1913.5334747081
Atomization enthalpy at 298.15 K (kcal/mol): -1924.79600624
Atomization free energy at 298.15 K (kcal/mol): -1768.9183780771