Molecule SMILES: c1cocc1NCC=O
Rotational constants A, B, C (GHz): 3.88375, 0.98945, 0.82666
Dipole moment mu (Debye): 3.5055
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1327.2811
Zero-point vibrational energy (Hartree): 0.124162
Internal energy at 0 K (Hartree): -437.901607
Internal energy at 298.15 K (Hartree): -437.893385
Enthalpy at 298.15 K (Hartree): -437.892441
Free energy at 298.15 K (Hartree): -437.935527
Heat capacity at 298.15 K (cal/mol K): 29.885
Atomization energy at 0 K (kcal/mol): -1635.3166919051
Atomization energy at 298.15 K (kcal/mol): -1644.3779218651
Atomization enthalpy at 298.15 K (kcal/mol): -1653.2678418681
Atomization free energy at 298.15 K (kcal/mol): -1526.839211075