Molecule SMILES: CC1C2CCCC(=O)C12
Rotational constants A, B, C (GHz): 2.02912, 1.71139, 1.24351
Dipole moment mu (Debye): 3.313
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1121.603
Zero-point vibrational energy (Hartree): 0.184272
Internal energy at 0 K (Hartree): -387.118595
Internal energy at 298.15 K (Hartree): -387.110189
Enthalpy at 298.15 K (Hartree): -387.109245
Free energy at 298.15 K (Hartree): -387.151525
Heat capacity at 298.15 K (cal/mol K): 32.903
Atomization energy at 0 K (kcal/mol): -2056.0733990761
Atomization energy at 298.15 K (kcal/mol): -2069.4631861181
Atomization enthalpy at 298.15 K (kcal/mol): -2081.318086146
Atomization free energy at 298.15 K (kcal/mol): -1914.1114104971