Molecule SMILES: CN=C1OC(=O)NN=C1
Rotational constants A, B, C (GHz): 2.99248, 1.42529, 0.97122
Dipole moment mu (Debye): 1.4175
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1136.6197
Zero-point vibrational energy (Hartree): 0.101307
Internal energy at 0 K (Hartree): -470.035032
Internal energy at 298.15 K (Hartree): -470.026941
Enthalpy at 298.15 K (Hartree): -470.025997
Free energy at 298.15 K (Hartree): -470.068981
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1421.8337375421
Atomization energy at 298.15 K (kcal/mol): -1429.1988106751
Atomization enthalpy at 298.15 K (kcal/mol): -1436.9027386681
Atomization free energy at 298.15 K (kcal/mol): -1326.129202407