Molecule SMILES: CNc1cnc(n1C)O
Rotational constants A, B, C (GHz): 3.08982, 1.29218, 0.97709
Dipole moment mu (Debye): 2.1585
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1213.1196
Zero-point vibrational energy (Hartree): 0.148581
Internal energy at 0 K (Hartree): -435.296487
Internal energy at 298.15 K (Hartree): -435.287162
Enthalpy at 298.15 K (Hartree): -435.286218
Free energy at 298.15 K (Hartree): -435.331
Heat capacity at 298.15 K (cal/mol K): 33.4
Atomization energy at 0 K (kcal/mol): -1721.889716072
Atomization energy at 298.15 K (kcal/mol): -1732.0352815841
Atomization enthalpy at 298.15 K (kcal/mol): -1742.111193597
Atomization free energy at 298.15 K (kcal/mol): -1600.053196141