Molecule SMILES: CN(C=O)c1cocn1
Rotational constants A, B, C (GHz): 4.34167, 1.09491, 0.87927
Dipole moment mu (Debye): 3.7172
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1227.2667
Zero-point vibrational energy (Hartree): 0.113624
Internal energy at 0 K (Hartree): -453.995444
Internal energy at 298.15 K (Hartree): -453.987486
Enthalpy at 298.15 K (Hartree): -453.986542
Free energy at 298.15 K (Hartree): -454.028595
Heat capacity at 298.15 K (cal/mol K): 28.399
Atomization energy at 0 K (kcal/mol): -1545.5960825941
Atomization energy at 298.15 K (kcal/mol): -1553.933794677
Atomization enthalpy at 298.15 K (kcal/mol): -1562.230718675
Atomization free energy at 298.15 K (kcal/mol): -1443.01342131