Molecule SMILES: CC(O)C1=NN(C)C=N1
Rotational constants A, B, C (GHz): 4.07405, 1.01688, 0.91399
Dipole moment mu (Debye): 4.5563
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1325.4234
Zero-point vibrational energy (Hartree): 0.148255
Internal energy at 0 K (Hartree): -435.296795
Internal energy at 298.15 K (Hartree): -435.287661
Enthalpy at 298.15 K (Hartree): -435.286717
Free energy at 298.15 K (Hartree): -435.331708
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -1722.082988844
Atomization energy at 298.15 K (kcal/mol): -1732.3484085751
Atomization enthalpy at 298.15 K (kcal/mol): -1742.424320588
Atomization free energy at 298.15 K (kcal/mol): -1600.497472513