Molecule SMILES: CNC(=O)c1nnon1
Rotational constants A, B, C (GHz): 4.66196, 1.05411, 0.86442
Dipole moment mu (Debye): 4.0844
Isotropic polarizability alpha (Bohr^3): 62.25
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0905
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1243.0474
Zero-point vibrational energy (Hartree): 0.088356
Internal energy at 0 K (Hartree): -486.031442
Internal energy at 298.15 K (Hartree): -486.023221
Enthalpy at 298.15 K (Hartree): -486.022277
Free energy at 298.15 K (Hartree): -486.065632
Heat capacity at 298.15 K (cal/mol K): 27.732
Atomization energy at 0 K (kcal/mol): -1270.9768088881
Atomization energy at 298.15 K (kcal/mol): -1277.371125598
Atomization enthalpy at 298.15 K (kcal/mol): -1284.482057586
Atomization free energy at 298.15 K (kcal/mol): -1181.800877389