Molecule SMILES: CC(C)C(=O)NC(=N)N
Rotational constants A, B, C (GHz): 3.37119, 0.87588, 0.82035
Dipole moment mu (Debye): 0.7218
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1509.0047
Zero-point vibrational energy (Hartree): 0.170571
Internal energy at 0 K (Hartree): -436.52923
Internal energy at 298.15 K (Hartree): -436.518947
Enthalpy at 298.15 K (Hartree): -436.518003
Free energy at 298.15 K (Hartree): -436.565638
Heat capacity at 298.15 K (cal/mol K): 37.448
Atomization energy at 0 K (kcal/mol): -1867.595423345
Atomization energy at 298.15 K (kcal/mol): -1878.9169407231
Atomization enthalpy at 298.15 K (kcal/mol): -1890.1788447461
Atomization free energy at 298.15 K (kcal/mol): -1733.577071197