Molecule SMILES: CN1CC(=O)CNC1=O
Rotational constants A, B, C (GHz): 2.92814, 1.39897, 0.98452
Dipole moment mu (Debye): 0.8727
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1156.0268
Zero-point vibrational energy (Hartree): 0.136853
Internal energy at 0 K (Hartree): -455.205287
Internal energy at 298.15 K (Hartree): -455.196682
Enthalpy at 298.15 K (Hartree): -455.195738
Free energy at 298.15 K (Hartree): -455.239151
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1676.931833767
Atomization energy at 298.15 K (kcal/mol): -1686.640653015
Atomization enthalpy at 298.15 K (kcal/mol): -1696.123569023
Atomization free energy at 298.15 K (kcal/mol): -1561.425624628