Molecule SMILES: CNc1conc1O
Rotational constants A, B, C (GHz): 3.48927, 1.83175, 1.21467
Dipole moment mu (Debye): 2.9472
Isotropic polarizability alpha (Bohr^3): 60.22
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 937.5767
Zero-point vibrational energy (Hartree): 0.107745
Internal energy at 0 K (Hartree): -415.83917
Internal energy at 298.15 K (Hartree): -415.831735
Enthalpy at 298.15 K (Hartree): -415.830791
Free energy at 298.15 K (Hartree): -415.870987
Heat capacity at 298.15 K (cal/mol K): 27.2
Atomization energy at 0 K (kcal/mol): -1351.3807920761
Atomization energy at 298.15 K (kcal/mol): -1359.157511113
Atomization enthalpy at 298.15 K (kcal/mol): -1366.862066615
Atomization free energy at 298.15 K (kcal/mol): -1257.088152191