Molecule SMILES: N=C1OC2CN(C=O)C12
Rotational constants A, B, C (GHz): 3.05728, 1.37736, 1.09772
Dipole moment mu (Debye): 3.8435
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1075.0253
Zero-point vibrational energy (Hartree): 0.113357
Internal energy at 0 K (Hartree): -453.935943
Internal energy at 298.15 K (Hartree): -453.928482
Enthalpy at 298.15 K (Hartree): -453.927537
Free energy at 298.15 K (Hartree): -453.968713
Heat capacity at 298.15 K (cal/mol K): 27.301
Atomization energy at 0 K (kcal/mol): -1508.258669585
Atomization energy at 298.15 K (kcal/mol): -1516.908253641
Atomization enthalpy at 298.15 K (kcal/mol): -1525.20455013
Atomization free energy at 298.15 K (kcal/mol): -1405.436927372