Molecule SMILES: CCCCCC(=O)NC
Rotational constants A, B, C (GHz): 6.43033, 0.4769, 0.45885
Dipole moment mu (Debye): 3.3009
Isotropic polarizability alpha (Bohr^3): 88.83
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 2480.3195
Zero-point vibrational energy (Hartree): 0.215653
Internal energy at 0 K (Hartree): -405.597836
Internal energy at 298.15 K (Hartree): -405.586061
Enthalpy at 298.15 K (Hartree): -405.585117
Free energy at 298.15 K (Hartree): -405.636959
Heat capacity at 298.15 K (cal/mol K): 40.316
Atomization energy at 0 K (kcal/mol): -2207.512028573
Atomization energy at 298.15 K (kcal/mol): -2221.4527685171
Atomization enthalpy at 298.15 K (kcal/mol): -2235.08665656
Atomization free energy at 298.15 K (kcal/mol): -2049.0716536541