Molecule SMILES: COC=Nc1c[nH]nc1
Rotational constants A, B, C (GHz): 6.75535, 0.72966, 0.66675
Dipole moment mu (Debye): 1.63
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1621.5264
Zero-point vibrational energy (Hartree): 0.125109
Internal energy at 0 K (Hartree): -434.074089
Internal energy at 298.15 K (Hartree): -434.065442
Enthalpy at 298.15 K (Hartree): -434.064498
Free energy at 298.15 K (Hartree): -434.108926
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1582.6755894041
Atomization energy at 298.15 K (kcal/mol): -1591.46950053
Atomization enthalpy at 298.15 K (kcal/mol): -1600.359420533
Atomization free energy at 298.15 K (kcal/mol): -1474.4133441611