Molecule SMILES: N=C1C(CN1C=O)C=O
Rotational constants A, B, C (GHz): 3.30368, 1.11364, 0.95389
Dipole moment mu (Debye): 3.4631
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1205.776
Zero-point vibrational energy (Hartree): 0.111741
Internal energy at 0 K (Hartree): -453.96855
Internal energy at 298.15 K (Hartree): -453.960075
Enthalpy at 298.15 K (Hartree): -453.959131
Free energy at 298.15 K (Hartree): -454.00265
Heat capacity at 298.15 K (cal/mol K): 29.295
Atomization energy at 0 K (kcal/mol): -1528.719855548
Atomization energy at 298.15 K (kcal/mol): -1536.733145478
Atomization enthalpy at 298.15 K (kcal/mol): -1545.030069476
Atomization free energy at 298.15 K (kcal/mol): -1426.732700305