Molecule SMILES: N=C1OC(C=O)C2CN12
Rotational constants A, B, C (GHz): 3.62708, 1.28059, 1.05143
Dipole moment mu (Debye): 1.4354
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1093.2296
Zero-point vibrational energy (Hartree): 0.112656
Internal energy at 0 K (Hartree): -453.932902
Internal energy at 298.15 K (Hartree): -453.925345
Enthalpy at 298.15 K (Hartree): -453.924401
Free energy at 298.15 K (Hartree): -453.965663
Heat capacity at 298.15 K (cal/mol K): 27.741
Atomization energy at 0 K (kcal/mol): -1506.3504147161
Atomization energy at 298.15 K (kcal/mol): -1514.939757908
Atomization enthalpy at 298.15 K (kcal/mol): -1523.236681906
Atomization free energy at 298.15 K (kcal/mol): -1403.523024922