Molecule SMILES: c1cnoc1NC(=O)N
Rotational constants A, B, C (GHz): 5.1118, 1.01186, 0.88647
Dipole moment mu (Debye): 6.0276
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1242.4412
Zero-point vibrational energy (Hartree): 0.10206
Internal energy at 0 K (Hartree): -470.030876
Internal energy at 298.15 K (Hartree): -470.022953
Enthalpy at 298.15 K (Hartree): -470.022009
Free energy at 298.15 K (Hartree): -470.064417
Heat capacity at 298.15 K (cal/mol K): 28.835
Atomization energy at 0 K (kcal/mol): -1419.225810138
Atomization energy at 298.15 K (kcal/mol): -1426.696304783
Atomization enthalpy at 298.15 K (kcal/mol): -1434.400232776
Atomization free energy at 298.15 K (kcal/mol): -1323.265251331