Molecule SMILES: N=C1OC2CC1N=CO2
Rotational constants A, B, C (GHz): 2.97299, 1.84948, 1.62181
Dipole moment mu (Debye): 3.2076
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 859.0556
Zero-point vibrational energy (Hartree): 0.116485
Internal energy at 0 K (Hartree): -453.973925
Internal energy at 298.15 K (Hartree): -453.967709
Enthalpy at 298.15 K (Hartree): -453.966765
Free energy at 298.15 K (Hartree): -454.004461
Heat capacity at 298.15 K (cal/mol K): 25.051
Atomization energy at 0 K (kcal/mol): -1532.0927164231
Atomization energy at 298.15 K (kcal/mol): -1541.5235491841
Atomization enthalpy at 298.15 K (kcal/mol): -1549.820473182
Atomization free energy at 298.15 K (kcal/mol): -1427.869119104