Molecule SMILES: CN=c1ocnc(=O)o1
Rotational constants A, B, C (GHz): 4.05794, 1.24072, 0.9558
Dipole moment mu (Debye): 5.017
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1145.2205
Zero-point vibrational energy (Hartree): 0.088552
Internal energy at 0 K (Hartree): -489.925331
Internal energy at 298.15 K (Hartree): -489.917371
Enthalpy at 298.15 K (Hartree): -489.916427
Free energy at 298.15 K (Hartree): -489.9592
Heat capacity at 298.15 K (cal/mol K): 27.152
Atomization energy at 0 K (kcal/mol): -1365.2663112281
Atomization energy at 298.15 K (kcal/mol): -1371.825035296
Atomization enthalpy at 298.15 K (kcal/mol): -1378.935967284
Atomization free energy at 298.15 K (kcal/mol): -1276.249139506