Molecule SMILES: CNc1cnc(cn1)O
Rotational constants A, B, C (GHz): 5.04895, 1.02924, 0.86166
Dipole moment mu (Debye): 2.2138
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1293.4462
Zero-point vibrational energy (Hartree): 0.126137
Internal energy at 0 K (Hartree): -434.123151
Internal energy at 298.15 K (Hartree): -434.115098
Enthalpy at 298.15 K (Hartree): -434.114154
Free energy at 298.15 K (Hartree): -434.155831
Heat capacity at 298.15 K (cal/mol K): 30.203
Atomization energy at 0 K (kcal/mol): -1613.462435962
Atomization energy at 298.15 K (kcal/mol): -1622.629087434
Atomization enthalpy at 298.15 K (kcal/mol): -1631.519007437
Atomization free energy at 298.15 K (kcal/mol): -1503.846653806