Molecule SMILES: NC(=O)C1CNCC1=O
Rotational constants A, B, C (GHz): 2.61069, 1.45576, 0.99546
Dipole moment mu (Debye): 2.4149
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1151.8172
Zero-point vibrational energy (Hartree): 0.137505
Internal energy at 0 K (Hartree): -455.198477
Internal energy at 298.15 K (Hartree): -455.190191
Enthalpy at 298.15 K (Hartree): -455.189246
Free energy at 298.15 K (Hartree): -455.231957
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1672.658497477
Atomization energy at 298.15 K (kcal/mol): -1682.5674920961
Atomization enthalpy at 298.15 K (kcal/mol): -1692.049780595
Atomization free energy at 298.15 K (kcal/mol): -1556.9113248821