Molecule SMILES: CC1CCCCC1CO
Rotational constants A, B, C (GHz): 2.34811, 1.21039, 0.93371
Dipole moment mu (Debye): 1.2738
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 1380.6742
Zero-point vibrational energy (Hartree): 0.230675
Internal energy at 0 K (Hartree): -389.514036
Internal energy at 298.15 K (Hartree): -389.504329
Enthalpy at 298.15 K (Hartree): -389.503385
Free energy at 298.15 K (Hartree): -389.54808
Heat capacity at 298.15 K (cal/mol K): 37.808
Atomization energy at 0 K (kcal/mol): -2303.530945717
Atomization energy at 298.15 K (kcal/mol): -2319.6585545261
Atomization enthalpy at 298.15 K (kcal/mol): -2333.885438574
Atomization free energy at 298.15 K (kcal/mol): -2135.5260786201