Molecule SMILES: CC(C)N=C(C(=O)C)N
Rotational constants A, B, C (GHz): 2.90152, 0.93856, 0.79815
Dipole moment mu (Debye): 1.8413
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1524.1828
Zero-point vibrational energy (Hartree): 0.179433
Internal energy at 0 K (Hartree): -420.447479
Internal energy at 298.15 K (Hartree): -420.436487
Enthalpy at 298.15 K (Hartree): -420.435543
Free energy at 298.15 K (Hartree): -420.483958
Heat capacity at 298.15 K (cal/mol K): 39.49
Atomization energy at 0 K (kcal/mol): -1964.90010643
Atomization energy at 298.15 K (kcal/mol): -1976.66590018
Atomization enthalpy at 298.15 K (kcal/mol): -1988.520800208
Atomization free energy at 298.15 K (kcal/mol): -1824.548933454