Molecule SMILES: N=C1OCC2NC2C=C1
Rotational constants A, B, C (GHz): 2.99298, 1.58695, 1.22894
Dipole moment mu (Debye): 4.733
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1024.4962
Zero-point vibrational energy (Hartree): 0.13882
Internal energy at 0 K (Hartree): -417.987269
Internal energy at 298.15 K (Hartree): -417.979991
Enthalpy at 298.15 K (Hartree): -417.979047
Free energy at 298.15 K (Hartree): -418.019193
Heat capacity at 298.15 K (cal/mol K): 28.602
Atomization energy at 0 K (kcal/mol): -1676.7994293681
Atomization energy at 298.15 K (kcal/mol): -1687.341580568
Atomization enthalpy at 298.15 K (kcal/mol): -1696.824496576
Atomization free energy at 298.15 K (kcal/mol): -1560.331876441