Molecule SMILES: OCC1=NOC=CC1=N
Rotational constants A, B, C (GHz): 2.60663, 1.54929, 0.97754
Dipole moment mu (Debye): 4.3447
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1128.6567
Zero-point vibrational energy (Hartree): 0.112547
Internal energy at 0 K (Hartree): -453.915354
Internal energy at 298.15 K (Hartree): -453.907155
Enthalpy at 298.15 K (Hartree): -453.906211
Free energy at 298.15 K (Hartree): -453.950182
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1495.338886784
Atomization energy at 298.15 K (kcal/mol): -1503.525369198
Atomization enthalpy at 298.15 K (kcal/mol): -1511.822293196
Atomization free energy at 298.15 K (kcal/mol): -1393.808558093