Molecule SMILES: COc1c(cno1)N
Rotational constants A, B, C (GHz): 3.35333, 1.99207, 1.2648
Dipole moment mu (Debye): 3.1424
Isotropic polarizability alpha (Bohr^3): 61.19
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 911.7591
Zero-point vibrational energy (Hartree): 0.107295
Internal energy at 0 K (Hartree): -415.831351
Internal energy at 298.15 K (Hartree): -415.823494
Enthalpy at 298.15 K (Hartree): -415.822549
Free energy at 298.15 K (Hartree): -415.864169
Heat capacity at 298.15 K (cal/mol K): 27.277
Atomization energy at 0 K (kcal/mol): -1346.474299205
Atomization energy at 298.15 K (kcal/mol): -1353.986209444
Atomization enthalpy at 298.15 K (kcal/mol): -1361.690137437
Atomization free energy at 298.15 K (kcal/mol): -1252.809795829