Molecule SMILES: c1coc(=NCCO)o1
Rotational constants A, B, C (GHz): 5.65111, 0.81061, 0.72459
Dipole moment mu (Debye): 5.0675
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1497.0697
Zero-point vibrational energy (Hartree): 0.124114
Internal energy at 0 K (Hartree): -475.023191
Internal energy at 298.15 K (Hartree): -475.01488
Enthalpy at 298.15 K (Hartree): -475.013936
Free energy at 298.15 K (Hartree): -475.057744
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1574.935893398
Atomization energy at 298.15 K (kcal/mol): -1583.9406475481
Atomization enthalpy at 298.15 K (kcal/mol): -1592.830567551
Atomization free energy at 298.15 K (kcal/mol): -1466.599602093