Molecule SMILES: C1CCC2(CC2)C(=O)C1
Rotational constants A, B, C (GHz): 2.40546, 1.64028, 1.12119
Dipole moment mu (Debye): 2.8615
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1145.5087
Zero-point vibrational energy (Hartree): 0.184376
Internal energy at 0 K (Hartree): -387.124598
Internal energy at 298.15 K (Hartree): -387.116395
Enthalpy at 298.15 K (Hartree): -387.115451
Free energy at 298.15 K (Hartree): -387.157426
Heat capacity at 298.15 K (cal/mol K): 32.506
Atomization energy at 0 K (kcal/mol): -2059.840335603
Atomization energy at 298.15 K (kcal/mol): -2073.357506972
Atomization enthalpy at 298.15 K (kcal/mol): -2085.212407
Atomization free energy at 298.15 K (kcal/mol): -1917.8143411061