Molecule SMILES: CCC1CCC1CO
Rotational constants A, B, C (GHz): 3.51681, 1.21167, 0.99054
Dipole moment mu (Debye): 1.345
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3379
Electronic spatial extent r2 (Bohr^2): 1254.4559
Zero-point vibrational energy (Hartree): 0.199974
Internal energy at 0 K (Hartree): -350.193435
Internal energy at 298.15 K (Hartree): -350.184114
Enthalpy at 298.15 K (Hartree): -350.18317
Free energy at 298.15 K (Hartree): -350.227446
Heat capacity at 298.15 K (cal/mol K): 34.316
Atomization energy at 0 K (kcal/mol): -2006.5416036701
Atomization energy at 298.15 K (kcal/mol): -2020.2451452121
Atomization enthalpy at 298.15 K (kcal/mol): -2032.693668754
Atomization free energy at 298.15 K (kcal/mol): -1861.014108953