Molecule SMILES: CNc1c(non1)OC
Rotational constants A, B, C (GHz): 2.79933, 1.30106, 0.89986
Dipole moment mu (Debye): 4.3801
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1263.2842
Zero-point vibrational energy (Hartree): 0.123701
Internal energy at 0 K (Hartree): -471.150273
Internal energy at 298.15 K (Hartree): -471.14134
Enthalpy at 298.15 K (Hartree): -471.140396
Free energy at 298.15 K (Hartree): -471.184338
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1493.805882297
Atomization energy at 298.15 K (kcal/mol): -1502.41969834
Atomization enthalpy at 298.15 K (kcal/mol): -1511.309618343
Atomization free energy at 298.15 K (kcal/mol): -1384.803176434