Molecule SMILES: CC(O)C1=CN=NN1C
Rotational constants A, B, C (GHz): 2.65452, 1.43566, 1.01115
Dipole moment mu (Debye): 3.7571
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1177.5521
Zero-point vibrational energy (Hartree): 0.147835
Internal energy at 0 K (Hartree): -435.268311
Internal energy at 298.15 K (Hartree): -435.259285
Enthalpy at 298.15 K (Hartree): -435.25834
Free energy at 298.15 K (Hartree): -435.302309
Heat capacity at 298.15 K (cal/mol K): 32.666
Atomization energy at 0 K (kcal/mol): -1704.209022488
Atomization energy at 298.15 K (kcal/mol): -1714.542213191
Atomization enthalpy at 298.15 K (kcal/mol): -1724.617497695
Atomization free energy at 298.15 K (kcal/mol): -1582.049335422