Molecule SMILES: CNc1c(ncn1C)O
Rotational constants A, B, C (GHz): 1.94076, 1.87677, 1.01764
Dipole moment mu (Debye): 2.2384
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.1885
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1171.5412
Zero-point vibrational energy (Hartree): 0.148408
Internal energy at 0 K (Hartree): -435.292508
Internal energy at 298.15 K (Hartree): -435.283052
Enthalpy at 298.15 K (Hartree): -435.282107
Free energy at 298.15 K (Hartree): -435.327431
Heat capacity at 298.15 K (cal/mol K): 33.528
Atomization energy at 0 K (kcal/mol): -1719.392857761
Atomization energy at 298.15 K (kcal/mol): -1729.456219594
Atomization enthalpy at 298.15 K (kcal/mol): -1739.531504098
Atomization free energy at 298.15 K (kcal/mol): -1597.81361652