Molecule SMILES: CC(=O)NC(=N)OC
Rotational constants A, B, C (GHz): 5.36731, 1.13563, 0.94844
Dipole moment mu (Debye): 4.0249
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1203.4022
Zero-point vibrational energy (Hartree): 0.129249
Internal energy at 0 K (Hartree): -417.107888
Internal energy at 298.15 K (Hartree): -417.098738
Enthalpy at 298.15 K (Hartree): -417.097794
Free energy at 298.15 K (Hartree): -417.143069
Heat capacity at 298.15 K (cal/mol K): 30.88
Atomization energy at 0 K (kcal/mol): -1519.661135624
Atomization energy at 298.15 K (kcal/mol): -1528.1387822141
Atomization enthalpy at 298.15 K (kcal/mol): -1537.0293297261
Atomization free energy at 298.15 K (kcal/mol): -1414.108474243