Molecule SMILES: Cc1c2c(nc[nH]2)on1
Rotational constants A, B, C (GHz): 3.55341, 1.63753, 1.12884
Dipole moment mu (Debye): 6.0734
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1003.4519
Zero-point vibrational energy (Hartree): 0.103682
Internal energy at 0 K (Hartree): -432.875078
Internal energy at 298.15 K (Hartree): -432.868216
Enthalpy at 298.15 K (Hartree): -432.867272
Free energy at 298.15 K (Hartree): -432.906335
Heat capacity at 298.15 K (cal/mol K): 26.096
Atomization energy at 0 K (kcal/mol): -1458.137015719
Atomization energy at 298.15 K (kcal/mol): -1466.273924922
Atomization enthalpy at 298.15 K (kcal/mol): -1473.977852915
Atomization free energy at 298.15 K (kcal/mol): -1360.999250028