Molecule SMILES: CCCCCCNC=O
Rotational constants A, B, C (GHz): 5.79842, 0.41945, 0.41181
Dipole moment mu (Debye): 3.6894
Isotropic polarizability alpha (Bohr^3): 88.82
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 2698.604
Zero-point vibrational energy (Hartree): 0.216299
Internal energy at 0 K (Hartree): -405.590137
Internal energy at 298.15 K (Hartree): -405.578715
Enthalpy at 298.15 K (Hartree): -405.577771
Free energy at 298.15 K (Hartree): -405.629169
Heat capacity at 298.15 K (cal/mol K): 39.354
Atomization energy at 0 K (kcal/mol): -2202.6808367821
Atomization energy at 298.15 K (kcal/mol): -2216.8430874031
Atomization enthalpy at 298.15 K (kcal/mol): -2230.476975446
Atomization free energy at 298.15 K (kcal/mol): -2044.1833585441