Molecule SMILES: COc1c(onn1)CN
Rotational constants A, B, C (GHz): 2.0843, 1.64613, 0.95952
Dipole moment mu (Debye): 2.7353
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1191.1935
Zero-point vibrational energy (Hartree): 0.123919
Internal energy at 0 K (Hartree): -471.159888
Internal energy at 298.15 K (Hartree): -471.150936
Enthalpy at 298.15 K (Hartree): -471.149992
Free energy at 298.15 K (Hartree): -471.194936
Heat capacity at 298.15 K (cal/mol K): 31.006
Atomization energy at 0 K (kcal/mol): -1499.8393813321
Atomization energy at 298.15 K (kcal/mol): -1508.4412747041
Atomization enthalpy at 298.15 K (kcal/mol): -1517.3311947071
Atomization free energy at 298.15 K (kcal/mol): -1391.4535168161