Molecule SMILES: CC(=O)C(=N)NC
Rotational constants A, B, C (GHz): 5.06989, 1.88432, 1.39759
Dipole moment mu (Debye): 0.6274
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 857.6672
Zero-point vibrational energy (Hartree): 0.123611
Internal energy at 0 K (Hartree): -341.863083
Internal energy at 298.15 K (Hartree): -341.854591
Enthalpy at 298.15 K (Hartree): -341.853647
Free energy at 298.15 K (Hartree): -341.896885
Heat capacity at 298.15 K (cal/mol K): 28.573
Atomization energy at 0 K (kcal/mol): -1406.56769859
Atomization energy at 298.15 K (kcal/mol): -1414.569693358
Atomization enthalpy at 298.15 K (kcal/mol): -1422.867872374
Atomization free energy at 298.15 K (kcal/mol): -1309.532844375