Molecule SMILES: CN(C=O)c1c[nH]cn1
Rotational constants A, B, C (GHz): 4.28384, 1.09848, 0.87915
Dipole moment mu (Debye): 6.4929
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1245.7079
Zero-point vibrational energy (Hartree): 0.126174
Internal energy at 0 K (Hartree): -434.128314
Internal energy at 298.15 K (Hartree): -434.120127
Enthalpy at 298.15 K (Hartree): -434.119182
Free energy at 298.15 K (Hartree): -434.161621
Heat capacity at 298.15 K (cal/mol K): 29.762
Atomization energy at 0 K (kcal/mol): -1616.702264929
Atomization energy at 298.15 K (kcal/mol): -1625.784830195
Atomization enthalpy at 298.15 K (kcal/mol): -1634.674122689
Atomization free energy at 298.15 K (kcal/mol): -1507.479930916