Molecule SMILES: CCC(C)CCNC=O
Rotational constants A, B, C (GHz): 4.35146, 0.57169, 0.53333
Dipole moment mu (Debye): 3.7266
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 2127.1513
Zero-point vibrational energy (Hartree): 0.21604
Internal energy at 0 K (Hartree): -405.588312
Internal energy at 298.15 K (Hartree): -405.576945
Enthalpy at 298.15 K (Hartree): -405.576001
Free energy at 298.15 K (Hartree): -405.626607
Heat capacity at 298.15 K (cal/mol K): 39.938
Atomization energy at 0 K (kcal/mol): -2201.535632857
Atomization energy at 298.15 K (kcal/mol): -2215.7323964731
Atomization enthalpy at 298.15 K (kcal/mol): -2229.366284516
Atomization free energy at 298.15 K (kcal/mol): -2042.5756804861