Molecule SMILES: CC(O)C1=NN(C)N=C1
Rotational constants A, B, C (GHz): 3.55839, 1.06934, 0.924
Dipole moment mu (Debye): 1.8725
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1309.0721
Zero-point vibrational energy (Hartree): 0.147796
Internal energy at 0 K (Hartree): -435.27526
Internal energy at 298.15 K (Hartree): -435.265877
Enthalpy at 298.15 K (Hartree): -435.264933
Free energy at 298.15 K (Hartree): -435.311367
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1708.569582529
Atomization energy at 298.15 K (kcal/mol): -1718.678752519
Atomization enthalpy at 298.15 K (kcal/mol): -1728.754664532
Atomization free energy at 298.15 K (kcal/mol): -1587.7333119441