Molecule SMILES: CC(=O)CCC1CCC1
Rotational constants A, B, C (GHz): 4.61082, 0.64288, 0.59558
Dipole moment mu (Debye): 2.5659
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1931.8171
Zero-point vibrational energy (Hartree): 0.203936
Internal energy at 0 K (Hartree): -388.309884
Internal energy at 298.15 K (Hartree): -388.299503
Enthalpy at 298.15 K (Hartree): -388.298558
Free energy at 298.15 K (Hartree): -388.347609
Heat capacity at 298.15 K (cal/mol K): 36.922
Atomization energy at 0 K (kcal/mol): -2175.7663482631
Atomization energy at 298.15 K (kcal/mol): -2189.693910518
Atomization enthalpy at 298.15 K (kcal/mol): -2202.734175047
Atomization free energy at 298.15 K (kcal/mol): -2023.442303567