Molecule SMILES: CC(=O)C(=NC)N
Rotational constants A, B, C (GHz): 4.64127, 1.99998, 1.42407
Dipole moment mu (Debye): 1.9489
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 841.3689
Zero-point vibrational energy (Hartree): 0.123055
Internal energy at 0 K (Hartree): -341.865856
Internal energy at 298.15 K (Hartree): -341.857456
Enthalpy at 298.15 K (Hartree): -341.856512
Free energy at 298.15 K (Hartree): -341.898618
Heat capacity at 298.15 K (cal/mol K): 29.068
Atomization energy at 0 K (kcal/mol): -1408.307781047
Atomization energy at 298.15 K (kcal/mol): -1416.367506643
Atomization enthalpy at 298.15 K (kcal/mol): -1424.665685659
Atomization free energy at 298.15 K (kcal/mol): -1310.620317472