Molecule SMILES: N=C1OCC2NC2C1=O
Rotational constants A, B, C (GHz): 2.5285, 1.84665, 1.2713
Dipole moment mu (Debye): 5.7197
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 970.6301
Zero-point vibrational energy (Hartree): 0.11418
Internal energy at 0 K (Hartree): -453.934711
Internal energy at 298.15 K (Hartree): -453.927442
Enthalpy at 298.15 K (Hartree): -453.926497
Free energy at 298.15 K (Hartree): -453.966743
Heat capacity at 298.15 K (cal/mol K): 27.578
Atomization energy at 0 K (kcal/mol): -1507.485578497
Atomization energy at 298.15 K (kcal/mol): -1516.255644281
Atomization enthalpy at 298.15 K (kcal/mol): -1524.55194077
Atomization free energy at 298.15 K (kcal/mol): -1404.200734642