Molecule SMILES: CNc1nc(n(n1)C)O
Rotational constants A, B, C (GHz): 3.58682, 1.15451, 0.88871
Dipole moment mu (Debye): 1.2508
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1291.6708
Zero-point vibrational energy (Hartree): 0.137152
Internal energy at 0 K (Hartree): -451.355972
Internal energy at 298.15 K (Hartree): -451.346732
Enthalpy at 298.15 K (Hartree): -451.345788
Free energy at 298.15 K (Hartree): -451.390364
Heat capacity at 298.15 K (cal/mol K): 32.493
Atomization energy at 0 K (kcal/mol): -1610.612917593
Atomization energy at 298.15 K (kcal/mol): -1619.922641117
Atomization enthalpy at 298.15 K (kcal/mol): -1629.405557125
Atomization free energy at 298.15 K (kcal/mol): -1495.07784304