Molecule SMILES: CC(=O)N1CCNC1=O
Rotational constants A, B, C (GHz): 2.69767, 1.54812, 1.00652
Dipole moment mu (Debye): 3.6807
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1138.2108
Zero-point vibrational energy (Hartree): 0.137343
Internal energy at 0 K (Hartree): -455.234963
Internal energy at 298.15 K (Hartree): -455.226373
Enthalpy at 298.15 K (Hartree): -455.225429
Free energy at 298.15 K (Hartree): -455.268642
Heat capacity at 298.15 K (cal/mol K): 30.864
Atomization energy at 0 K (kcal/mol): -1695.553790851
Atomization energy at 298.15 K (kcal/mol): -1705.2720227341
Atomization enthalpy at 298.15 K (kcal/mol): -1714.754938742
Atomization free energy at 298.15 K (kcal/mol): -1579.9314925471