Molecule SMILES: CN(C=O)c1nnon1
Rotational constants A, B, C (GHz): 4.37856, 1.1297, 0.90311
Dipole moment mu (Debye): 1.2838
Isotropic polarizability alpha (Bohr^3): 63.11
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1170.228
Zero-point vibrational energy (Hartree): 0.088608
Internal energy at 0 K (Hartree): -486.026738
Internal energy at 298.15 K (Hartree): -486.018933
Enthalpy at 298.15 K (Hartree): -486.017989
Free energy at 298.15 K (Hartree): -486.059832
Heat capacity at 298.15 K (cal/mol K): 26.948
Atomization energy at 0 K (kcal/mol): -1268.025006552
Atomization energy at 298.15 K (kcal/mol): -1274.680367006
Atomization enthalpy at 298.15 K (kcal/mol): -1281.791298994
Atomization free energy at 298.15 K (kcal/mol): -1178.161325189