Molecule SMILES: CC(=N)OC1=CC=NO1
Rotational constants A, B, C (GHz): 4.84482, 1.00639, 0.98181
Dipole moment mu (Debye): 4.0236
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1231.5792
Zero-point vibrational energy (Hartree): 0.111977
Internal energy at 0 K (Hartree): -453.940841
Internal energy at 298.15 K (Hartree): -453.932684
Enthalpy at 298.15 K (Hartree): -453.93174
Free energy at 298.15 K (Hartree): -453.9749
Heat capacity at 298.15 K (cal/mol K): 28.881
Atomization energy at 0 K (kcal/mol): -1511.332208667
Atomization energy at 298.15 K (kcal/mol): -1519.545046459
Atomization enthalpy at 298.15 K (kcal/mol): -1527.841970457
Atomization free energy at 298.15 K (kcal/mol): -1409.319325555