Molecule SMILES: CC1=C(O)C(=N)NN=C1
Rotational constants A, B, C (GHz): 2.35147, 1.87807, 1.05094
Dipole moment mu (Debye): 1.1283
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1741
Electronic spatial extent r2 (Bohr^2): 1085.7563
Zero-point vibrational energy (Hartree): 0.126123
Internal energy at 0 K (Hartree): -434.100209
Internal energy at 298.15 K (Hartree): -434.092099
Enthalpy at 298.15 K (Hartree): -434.091155
Free energy at 298.15 K (Hartree): -434.134236
Heat capacity at 298.15 K (cal/mol K): 30.235
Atomization energy at 0 K (kcal/mol): -1599.066124484
Atomization energy at 298.15 K (kcal/mol): -1608.197007943
Atomization enthalpy at 298.15 K (kcal/mol): -1617.086927946
Atomization free energy at 298.15 K (kcal/mol): -1490.295596951