Molecule SMILES: CCC1C(=O)C2CC12C
Rotational constants A, B, C (GHz): 2.25895, 1.39163, 1.04466
Dipole moment mu (Debye): 3.3339
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1258.034
Zero-point vibrational energy (Hartree): 0.181217
Internal energy at 0 K (Hartree): -387.095542
Internal energy at 298.15 K (Hartree): -387.086134
Enthalpy at 298.15 K (Hartree): -387.08519
Free energy at 298.15 K (Hartree): -387.129667
Heat capacity at 298.15 K (cal/mol K): 35.336
Atomization energy at 0 K (kcal/mol): -2041.6074340991
Atomization energy at 298.15 K (kcal/mol): -2054.3684571231
Atomization enthalpy at 298.15 K (kcal/mol): -2066.223357151
Atomization free energy at 298.15 K (kcal/mol): -1900.395318775