Molecule SMILES: CCCC(C)CNC=O
Rotational constants A, B, C (GHz): 4.4199, 0.58305, 0.56849
Dipole moment mu (Debye): 3.6943
Isotropic polarizability alpha (Bohr^3): 87.94
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 2056.5963
Zero-point vibrational energy (Hartree): 0.215922
Internal energy at 0 K (Hartree): -405.589642
Internal energy at 298.15 K (Hartree): -405.57826
Enthalpy at 298.15 K (Hartree): -405.577316
Free energy at 298.15 K (Hartree): -405.627711
Heat capacity at 298.15 K (cal/mol K): 39.981
Atomization energy at 0 K (kcal/mol): -2202.3702198271
Atomization energy at 298.15 K (kcal/mol): -2216.5575708081
Atomization enthalpy at 298.15 K (kcal/mol): -2230.191458851
Atomization free energy at 298.15 K (kcal/mol): -2043.2684504221