Molecule SMILES: CNc1cnc(o1)O
Rotational constants A, B, C (GHz): 5.12511, 1.42279, 1.18218
Dipole moment mu (Debye): 1.0884
Isotropic polarizability alpha (Bohr^3): 60.37
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 983.812
Zero-point vibrational energy (Hartree): 0.108209
Internal energy at 0 K (Hartree): -415.883086
Internal energy at 298.15 K (Hartree): -415.875722
Enthalpy at 298.15 K (Hartree): -415.874778
Free energy at 298.15 K (Hartree): -415.915127
Heat capacity at 298.15 K (cal/mol K): 26.637
Atomization energy at 0 K (kcal/mol): -1378.93847732
Atomization energy at 298.15 K (kcal/mol): -1386.759749496
Atomization enthalpy at 298.15 K (kcal/mol): -1394.464304998
Atomization free energy at 298.15 K (kcal/mol): -1284.786399451