Molecule SMILES: CC1C(=O)CCC11CC1
Rotational constants A, B, C (GHz): 2.61156, 1.41336, 1.13794
Dipole moment mu (Debye): 2.6751
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1164.2835
Zero-point vibrational energy (Hartree): 0.182558
Internal energy at 0 K (Hartree): -387.11803
Internal energy at 298.15 K (Hartree): -387.109276
Enthalpy at 298.15 K (Hartree): -387.108332
Free energy at 298.15 K (Hartree): -387.151575
Heat capacity at 298.15 K (cal/mol K): 33.97
Atomization energy at 0 K (kcal/mol): -2055.718856491
Atomization energy at 298.15 K (kcal/mol): -2068.8902704011
Atomization enthalpy at 298.15 K (kcal/mol): -2080.745170429
Atomization free energy at 298.15 K (kcal/mol): -1914.142785947