Molecule SMILES: OCC1=CC=NOC1=N
Rotational constants A, B, C (GHz): 2.77538, 1.45175, 0.95879
Dipole moment mu (Debye): 2.9634
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0686
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1144.4706
Zero-point vibrational energy (Hartree): 0.112548
Internal energy at 0 K (Hartree): -453.922261
Internal energy at 298.15 K (Hartree): -453.914204
Enthalpy at 298.15 K (Hartree): -453.91326
Free energy at 298.15 K (Hartree): -453.955204
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1499.673091447
Atomization energy at 298.15 K (kcal/mol): -1507.9486801391
Atomization enthalpy at 298.15 K (kcal/mol): -1516.245604137
Atomization free energy at 298.15 K (kcal/mol): -1396.9599082911