Molecule SMILES: N=C1OC2CNC1CO2
Rotational constants A, B, C (GHz): 2.62634, 1.76082, 1.7286
Dipole moment mu (Debye): 2.91
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 897.6871
Zero-point vibrational energy (Hartree): 0.140127
Internal energy at 0 K (Hartree): -455.151177
Internal energy at 298.15 K (Hartree): -455.144356
Enthalpy at 298.15 K (Hartree): -455.143412
Free energy at 298.15 K (Hartree): -455.182383
Heat capacity at 298.15 K (cal/mol K): 27.234
Atomization energy at 0 K (kcal/mol): -1642.977321777
Atomization energy at 298.15 K (kcal/mol): -1653.8056170811
Atomization enthalpy at 298.15 K (kcal/mol): -1663.288533089
Atomization free energy at 298.15 K (kcal/mol): -1525.8031937161