Molecule SMILES: CC(=O)N1C=NOC1=N
Rotational constants A, B, C (GHz): 2.898, 1.5787, 1.02856
Dipole moment mu (Debye): 4.0795
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1074.2692
Zero-point vibrational energy (Hartree): 0.100158
Internal energy at 0 K (Hartree): -470.013611
Internal energy at 298.15 K (Hartree): -470.005668
Enthalpy at 298.15 K (Hartree): -470.004724
Free energy at 298.15 K (Hartree): -470.04672
Heat capacity at 298.15 K (cal/mol K): 28.606
Atomization energy at 0 K (kcal/mol): -1408.391867253
Atomization energy at 298.15 K (kcal/mol): -1415.849811718
Atomization enthalpy at 298.15 K (kcal/mol): -1423.553739711
Atomization free energy at 298.15 K (kcal/mol): -1312.160224558