Molecule SMILES: CCN=C(C=O)NC
Rotational constants A, B, C (GHz): 2.50282, 1.46918, 0.99808
Dipole moment mu (Debye): 0.5327
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 1204.8839
Zero-point vibrational energy (Hartree): 0.151654
Internal energy at 0 K (Hartree): -381.131102
Internal energy at 298.15 K (Hartree): -381.121276
Enthalpy at 298.15 K (Hartree): -381.120332
Free energy at 298.15 K (Hartree): -381.166987
Heat capacity at 298.15 K (cal/mol K): 33.253
Atomization energy at 0 K (kcal/mol): -1670.561362399
Atomization energy at 298.15 K (kcal/mol): -1680.392545902
Atomization enthalpy at 298.15 K (kcal/mol): -1690.469085424
Atomization free energy at 298.15 K (kcal/mol): -1552.335529254