Molecule SMILES: N=C1NCCCC1=O
Rotational constants A, B, C (GHz): 3.00939, 2.21163, 1.33585
Dipole moment mu (Debye): 5.7919
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 895.2947
Zero-point vibrational energy (Hartree): 0.132625
Internal energy at 0 K (Hartree): -379.950051
Internal energy at 298.15 K (Hartree): -379.942785
Enthalpy at 298.15 K (Hartree): -379.941841
Free energy at 298.15 K (Hartree): -379.982035
Heat capacity at 298.15 K (cal/mol K): 27.228
Atomization energy at 0 K (kcal/mol): -1557.292850354
Atomization energy at 298.15 K (kcal/mol): -1566.953351409
Atomization enthalpy at 298.15 K (kcal/mol): -1575.843898921
Atomization free energy at 298.15 K (kcal/mol): -1449.990066372