Molecule SMILES: CC1(O)CCCCC1=O
Rotational constants A, B, C (GHz): 2.17494, 1.65845, 1.22677
Dipole moment mu (Debye): 1.5302
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1121.1915
Zero-point vibrational energy (Hartree): 0.182527
Internal energy at 0 K (Hartree): -424.271445
Internal energy at 298.15 K (Hartree): -424.262365
Enthalpy at 298.15 K (Hartree): -424.261421
Free energy at 298.15 K (Hartree): -424.304752
Heat capacity at 298.15 K (cal/mol K): 35.382
Atomization energy at 0 K (kcal/mol): -2015.3122969631
Atomization energy at 298.15 K (kcal/mol): -2028.2785154301
Atomization enthalpy at 298.15 K (kcal/mol): -2040.133415458
Atomization free energy at 298.15 K (kcal/mol): -1873.3308556051