Molecule SMILES: CC(O)C(=O)N(C)C=N
Rotational constants A, B, C (GHz): 3.16512, 1.01908, 0.8683
Dipole moment mu (Debye): 1.8513
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1368.9983
Zero-point vibrational energy (Hartree): 0.157928
Internal energy at 0 K (Hartree): -456.37747
Internal energy at 298.15 K (Hartree): -456.367313
Enthalpy at 298.15 K (Hartree): -456.366369
Free energy at 298.15 K (Hartree): -456.412959
Heat capacity at 298.15 K (cal/mol K): 36.07
Atomization energy at 0 K (kcal/mol): -1784.6355960001
Atomization energy at 298.15 K (kcal/mol): -1795.1476267681
Atomization enthalpy at 298.15 K (kcal/mol): -1805.8165347861
Atomization free energy at 298.15 K (kcal/mol): -1656.7781272141