Molecule SMILES: CNc1cn[nH]c1OC
Rotational constants A, B, C (GHz): 2.08124, 1.60432, 0.95179
Dipole moment mu (Debye): 2.5856
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1235.122
Zero-point vibrational energy (Hartree): 0.148764
Internal energy at 0 K (Hartree): -435.255776
Internal energy at 298.15 K (Hartree): -435.246579
Enthalpy at 298.15 K (Hartree): -435.245635
Free energy at 298.15 K (Hartree): -435.290305
Heat capacity at 298.15 K (cal/mol K): 32.865
Atomization energy at 0 K (kcal/mol): -1696.343197173
Atomization energy at 298.15 K (kcal/mol): -1706.569083837
Atomization enthalpy at 298.15 K (kcal/mol): -1716.64499585
Atomization free energy at 298.15 K (kcal/mol): -1574.516717386