Molecule SMILES: COc1nc(on1)N
Rotational constants A, B, C (GHz): 7.33551, 1.36753, 1.16185
Dipole moment mu (Debye): 1.8972
Isotropic polarizability alpha (Bohr^3): 56.71
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 970.9285
Zero-point vibrational energy (Hartree): 0.096406
Internal energy at 0 K (Hartree): -431.921005
Internal energy at 298.15 K (Hartree): -431.913749
Enthalpy at 298.15 K (Hartree): -431.912805
Free energy at 298.15 K (Hartree): -431.952454
Heat capacity at 298.15 K (cal/mol K): 26.103
Atomization energy at 0 K (kcal/mol): -1254.128819747
Atomization energy at 298.15 K (kcal/mol): -1261.128682642
Atomization enthalpy at 298.15 K (kcal/mol): -1268.240242139
Atomization free energy at 298.15 K (kcal/mol): -1165.982630517