Molecule SMILES: CN=C(C(=N)N)OC=O
Rotational constants A, B, C (GHz): 2.41455, 1.20055, 0.81888
Dipole moment mu (Debye): 3.1348
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1341.8389
Zero-point vibrational energy (Hartree): 0.121975
Internal energy at 0 K (Hartree): -471.227958
Internal energy at 298.15 K (Hartree): -471.218072
Enthalpy at 298.15 K (Hartree): -471.217128
Free energy at 298.15 K (Hartree): -471.264023
Heat capacity at 298.15 K (cal/mol K): 34.148
Atomization energy at 0 K (kcal/mol): -1542.5539189621
Atomization energy at 298.15 K (kcal/mol): -1550.569718928
Atomization enthalpy at 298.15 K (kcal/mol): -1559.459638931
Atomization free energy at 298.15 K (kcal/mol): -1434.806231099