Molecule SMILES: CC(O)C1=NN(C)C=C1
Rotational constants A, B, C (GHz): 3.53809, 1.093, 0.8855
Dipole moment mu (Debye): 4.0751
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1340.332
Zero-point vibrational energy (Hartree): 0.159181
Internal energy at 0 K (Hartree): -419.233001
Internal energy at 298.15 K (Hartree): -419.22344
Enthalpy at 298.15 K (Hartree): -419.222496
Free energy at 298.15 K (Hartree): -419.269015
Heat capacity at 298.15 K (cal/mol K): 33.915
Atomization energy at 0 K (kcal/mol): -1830.655851042
Atomization energy at 298.15 K (kcal/mol): -1841.542504683
Atomization enthalpy at 298.15 K (kcal/mol): -1852.211412701
Atomization free energy at 298.15 K (kcal/mol): -1703.383848153