Molecule SMILES: CC(=O)NC(=N)CCO
Rotational constants A, B, C (GHz): 4.41858, 0.67093, 0.58889
Dipole moment mu (Debye): 4.5935
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1842.0732
Zero-point vibrational energy (Hartree): 0.156952
Internal energy at 0 K (Hartree): -456.371673
Internal energy at 298.15 K (Hartree): -456.360857
Enthalpy at 298.15 K (Hartree): -456.359913
Free energy at 298.15 K (Hartree): -456.40966
Heat capacity at 298.15 K (cal/mol K): 36.709
Atomization energy at 0 K (kcal/mol): -1780.997926327
Atomization energy at 298.15 K (kcal/mol): -1791.096428664
Atomization enthalpy at 298.15 K (kcal/mol): -1801.765336682
Atomization free energy at 298.15 K (kcal/mol): -1654.707975023