Molecule SMILES: COC1=CC(=N)C=NO1
Rotational constants A, B, C (GHz): 3.963, 1.19477, 0.92338
Dipole moment mu (Debye): 2.7557
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1206.5149
Zero-point vibrational energy (Hartree): 0.112422
Internal energy at 0 K (Hartree): -453.913232
Internal energy at 298.15 K (Hartree): -453.90517
Enthalpy at 298.15 K (Hartree): -453.904226
Free energy at 298.15 K (Hartree): -453.946453
Heat capacity at 298.15 K (cal/mol K): 29.164
Atomization energy at 0 K (kcal/mol): -1494.0073126861
Atomization energy at 298.15 K (kcal/mol): -1502.2797638331
Atomization enthalpy at 298.15 K (kcal/mol): -1510.576687831
Atomization free energy at 298.15 K (kcal/mol): -1391.4685770321