Molecule SMILES: CN=C(C(=O)OC)N
Rotational constants A, B, C (GHz): 4.09202, 1.34079, 1.02426
Dipole moment mu (Debye): 1.1249
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1134.3064
Zero-point vibrational energy (Hartree): 0.128806
Internal energy at 0 K (Hartree): -417.090748
Internal energy at 298.15 K (Hartree): -417.081521
Enthalpy at 298.15 K (Hartree): -417.080576
Free energy at 298.15 K (Hartree): -417.124822
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1508.9056313641
Atomization energy at 298.15 K (kcal/mol): -1517.334959761
Atomization enthalpy at 298.15 K (kcal/mol): -1526.224879764
Atomization free energy at 298.15 K (kcal/mol): -1402.65831752