Molecule SMILES: CN(C=N)C(=O)OC=N
Rotational constants A, B, C (GHz): 4.45218, 0.89966, 0.75196
Dipole moment mu (Debye): 1.0637
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1439.803
Zero-point vibrational energy (Hartree): 0.123651
Internal energy at 0 K (Hartree): -471.246177
Internal energy at 298.15 K (Hartree): -471.236704
Enthalpy at 298.15 K (Hartree): -471.23576
Free energy at 298.15 K (Hartree): -471.281428
Heat capacity at 298.15 K (cal/mol K): 32.146
Atomization energy at 0 K (kcal/mol): -1553.986505433
Atomization energy at 298.15 K (kcal/mol): -1562.261466616
Atomization enthalpy at 298.15 K (kcal/mol): -1571.151386619
Atomization free energy at 298.15 K (kcal/mol): -1445.728025244