Molecule SMILES: CC(C)N=C(C=O)NC
Rotational constants A, B, C (GHz): 2.10775, 1.03265, 0.81663
Dipole moment mu (Debye): 0.5381
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1527.8749
Zero-point vibrational energy (Hartree): 0.179232
Internal energy at 0 K (Hartree): -420.423361
Internal energy at 298.15 K (Hartree): -420.412056
Enthalpy at 298.15 K (Hartree): -420.411112
Free energy at 298.15 K (Hartree): -420.461363
Heat capacity at 298.15 K (cal/mol K): 39.007
Atomization energy at 0 K (kcal/mol): -1949.765844368
Atomization energy at 298.15 K (kcal/mol): -1961.335227801
Atomization enthalpy at 298.15 K (kcal/mol): -1973.190127829
Atomization free energy at 298.15 K (kcal/mol): -1810.370367599