Molecule SMILES: N=C1NCC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.02761, 1.51496, 1.02947
Dipole moment mu (Debye): 1.8118
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1068.2589
Zero-point vibrational energy (Hartree): 0.102746
Internal energy at 0 K (Hartree): -470.049835
Internal energy at 298.15 K (Hartree): -470.042284
Enthalpy at 298.15 K (Hartree): -470.041339
Free energy at 298.15 K (Hartree): -470.082528
Heat capacity at 298.15 K (cal/mol K): 27.832
Atomization energy at 0 K (kcal/mol): -1431.122753269
Atomization energy at 298.15 K (kcal/mol): -1438.826681262
Atomization enthalpy at 298.15 K (kcal/mol): -1446.529981746
Atomization free energy at 298.15 K (kcal/mol): -1334.63006683