Molecule SMILES: NC(=O)C1CCNC1=O
Rotational constants A, B, C (GHz): 2.60433, 1.50275, 1.00776
Dipole moment mu (Debye): 3.1911
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1139.4787
Zero-point vibrational energy (Hartree): 0.138624
Internal energy at 0 K (Hartree): -455.235678
Internal energy at 298.15 K (Hartree): -455.227487
Enthalpy at 298.15 K (Hartree): -455.226543
Free energy at 298.15 K (Hartree): -455.269011
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1696.0024597861
Atomization energy at 298.15 K (kcal/mol): -1705.9710677601
Atomization enthalpy at 298.15 K (kcal/mol): -1715.453983768
Atomization free energy at 298.15 K (kcal/mol): -1580.163043368