Molecule SMILES: CCCC1NC(=O)C1C
Rotational constants A, B, C (GHz): 3.17393, 0.84726, 0.73208
Dipole moment mu (Debye): 3.826
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1630.4064
Zero-point vibrational energy (Hartree): 0.193206
Internal energy at 0 K (Hartree): -404.386324
Internal energy at 298.15 K (Hartree): -404.376043
Enthalpy at 298.15 K (Hartree): -404.375099
Free energy at 298.15 K (Hartree): -404.422197
Heat capacity at 298.15 K (cal/mol K): 37.078
Atomization energy at 0 K (kcal/mol): -2075.128964879
Atomization energy at 298.15 K (kcal/mol): -2088.230097781
Atomization enthalpy at 298.15 K (kcal/mol): -2100.677993814
Atomization free energy at 298.15 K (kcal/mol): -1928.020147482