Molecule SMILES: CCC1CCCC1CO
Rotational constants A, B, C (GHz): 2.25109, 1.1251, 0.84996
Dipole moment mu (Debye): 1.2956
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1483.819
Zero-point vibrational energy (Hartree): 0.22985
Internal energy at 0 K (Hartree): -389.50685
Internal energy at 298.15 K (Hartree): -389.496535
Enthalpy at 298.15 K (Hartree): -389.49559
Free energy at 298.15 K (Hartree): -389.542531
Heat capacity at 298.15 K (cal/mol K): 38.309
Atomization energy at 0 K (kcal/mol): -2299.0216660431
Atomization energy at 298.15 K (kcal/mol): -2314.7677493801
Atomization enthalpy at 298.15 K (kcal/mol): -2328.994005919
Atomization free energy at 298.15 K (kcal/mol): -2132.0440311791