Molecule SMILES: COC=Nc1ccno1
Rotational constants A, B, C (GHz): 6.74521, 0.77783, 0.70053
Dipole moment mu (Debye): 2.8058
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1541.4246
Zero-point vibrational energy (Hartree): 0.112098
Internal energy at 0 K (Hartree): -453.934928
Internal energy at 298.15 K (Hartree): -453.926464
Enthalpy at 298.15 K (Hartree): -453.92552
Free energy at 298.15 K (Hartree): -453.96984
Heat capacity at 298.15 K (cal/mol K): 28.76
Atomization energy at 0 K (kcal/mol): -1507.6217479501
Atomization energy at 298.15 K (kcal/mol): -1515.6419404791
Atomization enthalpy at 298.15 K (kcal/mol): -1523.938864477
Atomization free energy at 298.15 K (kcal/mol): -1406.144130015