Molecule SMILES: CN(C=N)C(=O)OC
Rotational constants A, B, C (GHz): 4.77422, 1.32106, 1.04839
Dipole moment mu (Debye): 1.7763
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1095.0799
Zero-point vibrational energy (Hartree): 0.129948
Internal energy at 0 K (Hartree): -417.102409
Internal energy at 298.15 K (Hartree): -417.093384
Enthalpy at 298.15 K (Hartree): -417.09244
Free energy at 298.15 K (Hartree): -417.136614
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1516.2230138131
Atomization energy at 298.15 K (kcal/mol): -1524.7790990281
Atomization enthalpy at 298.15 K (kcal/mol): -1533.6696465401
Atomization free energy at 298.15 K (kcal/mol): -1410.0579036481