Molecule SMILES: N=C1OCC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.06259, 1.53057, 1.10932
Dipole moment mu (Debye): 5.6502
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1048.9759
Zero-point vibrational energy (Hartree): 0.113355
Internal energy at 0 K (Hartree): -453.934496
Internal energy at 298.15 K (Hartree): -453.926821
Enthalpy at 298.15 K (Hartree): -453.925877
Free energy at 298.15 K (Hartree): -453.967458
Heat capacity at 298.15 K (cal/mol K): 28.243
Atomization energy at 0 K (kcal/mol): -1507.3506640621
Atomization energy at 298.15 K (kcal/mol): -1515.8659611921
Atomization enthalpy at 298.15 K (kcal/mol): -1524.16288519
Atomization free energy at 298.15 K (kcal/mol): -1404.6494035771