Molecule SMILES: NC1COC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.51838, 1.57297, 1.14733
Dipole moment mu (Debye): 1.8645
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1059.0527
Zero-point vibrational energy (Hartree): 0.127252
Internal energy at 0 K (Hartree): -471.254756
Internal energy at 298.15 K (Hartree): -471.246793
Enthalpy at 298.15 K (Hartree): -471.245849
Free energy at 298.15 K (Hartree): -471.287479
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1559.369905144
Atomization energy at 298.15 K (kcal/mol): -1568.592404917
Atomization enthalpy at 298.15 K (kcal/mol): -1577.48232492
Atomization free energy at 298.15 K (kcal/mol): -1449.5250822031