Molecule SMILES: N=CN1CC(C=O)C1=O
Rotational constants A, B, C (GHz): 3.26365, 1.10871, 0.94978
Dipole moment mu (Debye): 4.1574
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1221.7802
Zero-point vibrational energy (Hartree): 0.111717
Internal energy at 0 K (Hartree): -453.967786
Internal energy at 298.15 K (Hartree): -453.959219
Enthalpy at 298.15 K (Hartree): -453.958275
Free energy at 298.15 K (Hartree): -454.002045
Heat capacity at 298.15 K (cal/mol K): 29.45
Atomization energy at 0 K (kcal/mol): -1528.240438672
Atomization energy at 298.15 K (kcal/mol): -1536.1959977741
Atomization enthalpy at 298.15 K (kcal/mol): -1544.492921772
Atomization free energy at 298.15 K (kcal/mol): -1426.35305736