Molecule SMILES: CC(O)CN1C=NN=N1
Rotational constants A, B, C (GHz): 4.42258, 0.98205, 0.85595
Dipole moment mu (Debye): 6.7275
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1329.1412
Zero-point vibrational energy (Hartree): 0.136113
Internal energy at 0 K (Hartree): -451.307995
Internal energy at 298.15 K (Hartree): -451.299331
Enthalpy at 298.15 K (Hartree): -451.298387
Free energy at 298.15 K (Hartree): -451.342307
Heat capacity at 298.15 K (cal/mol K): 30.849
Atomization energy at 0 K (kcal/mol): -1580.5069183001
Atomization energy at 298.15 K (kcal/mol): -1590.1780870081
Atomization enthalpy at 298.15 K (kcal/mol): -1599.661003016
Atomization free energy at 298.15 K (kcal/mol): -1464.9216430271