Molecule SMILES: CC1CCCC(=O)CC1
Rotational constants A, B, C (GHz): 2.50984, 1.28059, 0.98365
Dipole moment mu (Debye): 2.8457
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1301.2456
Zero-point vibrational energy (Hartree): 0.207503
Internal energy at 0 K (Hartree): -388.331906
Internal energy at 298.15 K (Hartree): -388.322718
Enthalpy at 298.15 K (Hartree): -388.321774
Free energy at 298.15 K (Hartree): -388.365894
Heat capacity at 298.15 K (cal/mol K): 35.218
Atomization energy at 0 K (kcal/mol): -2189.5853514611
Atomization energy at 298.15 K (kcal/mol): -2204.2615319531
Atomization enthalpy at 298.15 K (kcal/mol): -2217.302423991
Atomization free energy at 298.15 K (kcal/mol): -2034.9163056321