Molecule SMILES: COc1c(c[nH]c1N)N
Rotational constants A, B, C (GHz): 2.05298, 1.77076, 1.00468
Dipole moment mu (Debye): 1.139
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.1648
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1174.8662
Zero-point vibrational energy (Hartree): 0.148192
Internal energy at 0 K (Hartree): -435.270925
Internal energy at 298.15 K (Hartree): -435.261121
Enthalpy at 298.15 K (Hartree): -435.260177
Free energy at 298.15 K (Hartree): -435.305152
Heat capacity at 298.15 K (cal/mol K): 35.77
Atomization energy at 0 K (kcal/mol): -1705.849331014
Atomization energy at 298.15 K (kcal/mol): -1715.6943197151
Atomization enthalpy at 298.15 K (kcal/mol): -1725.770231728
Atomization free energy at 298.15 K (kcal/mol): -1583.8333435091