Molecule SMILES: C1CC2(C1)CCC(=O)C2
Rotational constants A, B, C (GHz): 3.385, 1.15258, 1.04423
Dipole moment mu (Debye): 2.8894
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1231.3365
Zero-point vibrational energy (Hartree): 0.183418
Internal energy at 0 K (Hartree): -387.119654
Internal energy at 298.15 K (Hartree): -387.111423
Enthalpy at 298.15 K (Hartree): -387.110479
Free energy at 298.15 K (Hartree): -387.152718
Heat capacity at 298.15 K (cal/mol K): 32.392
Atomization energy at 0 K (kcal/mol): -2056.7379311071
Atomization energy at 298.15 K (kcal/mol): -2070.2375322241
Atomization enthalpy at 298.15 K (kcal/mol): -2082.092432252
Atomization free energy at 298.15 K (kcal/mol): -1914.860028734