Molecule SMILES: CN(C=O)c1ncno1
Rotational constants A, B, C (GHz): 4.45055, 1.13932, 0.91232
Dipole moment mu (Debye): 0.6843
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1178.7506
Zero-point vibrational energy (Hartree): 0.101592
Internal energy at 0 K (Hartree): -470.029042
Internal energy at 298.15 K (Hartree): -470.021153
Enthalpy at 298.15 K (Hartree): -470.020208
Free energy at 298.15 K (Hartree): -470.062184
Heat capacity at 298.15 K (cal/mol K): 27.404
Atomization energy at 0 K (kcal/mol): -1418.074958632
Atomization energy at 298.15 K (kcal/mol): -1425.566788583
Atomization enthalpy at 298.15 K (kcal/mol): -1433.270089067
Atomization free energy at 298.15 K (kcal/mol): -1321.864023734