Molecule SMILES: N=CN1CCCC1=O
Rotational constants A, B, C (GHz): 3.63444, 1.87103, 1.27583
Dipole moment mu (Debye): 5.3313
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 930.8925
Zero-point vibrational energy (Hartree): 0.132345
Internal energy at 0 K (Hartree): -379.965709
Internal energy at 298.15 K (Hartree): -379.958235
Enthalpy at 298.15 K (Hartree): -379.957291
Free energy at 298.15 K (Hartree): -379.99794
Heat capacity at 298.15 K (cal/mol K): 26.889
Atomization energy at 0 K (kcal/mol): -1567.118386276
Atomization energy at 298.15 K (kcal/mol): -1576.648365459
Atomization enthalpy at 298.15 K (kcal/mol): -1585.538912971
Atomization free energy at 298.15 K (kcal/mol): -1459.970597017