Molecule SMILES: COc1c(oc(n1)N)N
Rotational constants A, B, C (GHz): 2.33078, 1.49699, 0.9222
Dipole moment mu (Debye): 2.4441
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1222.9329
Zero-point vibrational energy (Hartree): 0.124591
Internal energy at 0 K (Hartree): -471.223152
Internal energy at 298.15 K (Hartree): -471.214071
Enthalpy at 298.15 K (Hartree): -471.213127
Free energy at 298.15 K (Hartree): -471.257127
Heat capacity at 298.15 K (cal/mol K): 32.929
Atomization energy at 0 K (kcal/mol): -1539.5381107081
Atomization energy at 298.15 K (kcal/mol): -1548.059055419
Atomization enthalpy at 298.15 K (kcal/mol): -1556.948975422
Atomization free energy at 298.15 K (kcal/mol): -1430.478929035