Molecule SMILES: CC1=CC(OC=N)=NO1
Rotational constants A, B, C (GHz): 7.30577, 0.83315, 0.7526
Dipole moment mu (Debye): 2.8187
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1451.6111
Zero-point vibrational energy (Hartree): 0.111792
Internal energy at 0 K (Hartree): -453.942554
Internal energy at 298.15 K (Hartree): -453.934056
Enthalpy at 298.15 K (Hartree): -453.933112
Free energy at 298.15 K (Hartree): -453.977007
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1512.407131584
Atomization energy at 298.15 K (kcal/mol): -1520.405988807
Atomization enthalpy at 298.15 K (kcal/mol): -1528.702912805
Atomization free energy at 298.15 K (kcal/mol): -1410.6414870181