Molecule SMILES: CCC12CC1C(=O)C2C
Rotational constants A, B, C (GHz): 2.6965, 1.23852, 1.03302
Dipole moment mu (Debye): 3.4531
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1260.0113
Zero-point vibrational energy (Hartree): 0.181222
Internal energy at 0 K (Hartree): -387.095178
Internal energy at 298.15 K (Hartree): -387.085749
Enthalpy at 298.15 K (Hartree): -387.084805
Free energy at 298.15 K (Hartree): -387.12939
Heat capacity at 298.15 K (cal/mol K): 35.35
Atomization energy at 0 K (kcal/mol): -2041.379020823
Atomization energy at 298.15 K (kcal/mol): -2054.1268661581
Atomization enthalpy at 298.15 K (kcal/mol): -2065.981766186
Atomization free energy at 298.15 K (kcal/mol): -1900.2214987821