Molecule SMILES: CC(=O)C(=N)N(C)C=N
Rotational constants A, B, C (GHz): 3.20758, 1.08012, 0.89165
Dipole moment mu (Debye): 2.65
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1778
Electronic spatial extent r2 (Bohr^2): 1325.0342
Zero-point vibrational energy (Hartree): 0.145773
Internal energy at 0 K (Hartree): -435.284983
Internal energy at 298.15 K (Hartree): -435.2747
Enthalpy at 298.15 K (Hartree): -435.273755
Free energy at 298.15 K (Hartree): -435.321637
Heat capacity at 298.15 K (cal/mol K): 35.223
Atomization energy at 0 K (kcal/mol): -1714.670852536
Atomization energy at 298.15 K (kcal/mol): -1724.215264426
Atomization enthalpy at 298.15 K (kcal/mol): -1734.29054893
Atomization free energy at 298.15 K (kcal/mol): -1594.177829374