Molecule SMILES: CCCCC1CCC1O
Rotational constants A, B, C (GHz): 3.43664, 0.67443, 0.6083
Dipole moment mu (Debye): 1.454
Isotropic polarizability alpha (Bohr^3): 89.42
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 1950.8674
Zero-point vibrational energy (Hartree): 0.228398
Internal energy at 0 K (Hartree): -389.488649
Internal energy at 298.15 K (Hartree): -389.478079
Enthalpy at 298.15 K (Hartree): -389.477135
Free energy at 298.15 K (Hartree): -389.524929
Heat capacity at 298.15 K (cal/mol K): 39.132
Atomization energy at 0 K (kcal/mol): -2287.6003747341
Atomization energy at 298.15 K (kcal/mol): -2303.1864432761
Atomization enthalpy at 298.15 K (kcal/mol): -2317.413327324
Atomization free energy at 298.15 K (kcal/mol): -2120.9986177611