Molecule SMILES: CCC(=O)C1CCCC1
Rotational constants A, B, C (GHz): 3.75757, 0.89425, 0.80492
Dipole moment mu (Debye): 2.4931
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1543.6088
Zero-point vibrational energy (Hartree): 0.206166
Internal energy at 0 K (Hartree): -388.337201
Internal energy at 298.15 K (Hartree): -388.327367
Enthalpy at 298.15 K (Hartree): -388.326422
Free energy at 298.15 K (Hartree): -388.373529
Heat capacity at 298.15 K (cal/mol K): 35.75
Atomization energy at 0 K (kcal/mol): -2192.908011616
Atomization energy at 298.15 K (kcal/mol): -2207.178821294
Atomization enthalpy at 298.15 K (kcal/mol): -2220.219085823
Atomization free energy at 298.15 K (kcal/mol): -2039.707336847