Molecule SMILES: COc1c(c([nH]n1)N)N
Rotational constants A, B, C (GHz): 3.24386, 1.25578, 0.91647
Dipole moment mu (Debye): 1.3699
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1241.9022
Zero-point vibrational energy (Hartree): 0.137521
Internal energy at 0 K (Hartree): -451.32711
Internal energy at 298.15 K (Hartree): -451.317714
Enthalpy at 298.15 K (Hartree): -451.31677
Free energy at 298.15 K (Hartree): -451.360987
Heat capacity at 298.15 K (cal/mol K): 33.973
Atomization energy at 0 K (kcal/mol): -1592.501752835
Atomization energy at 298.15 K (kcal/mol): -1601.7135849551
Atomization enthalpy at 298.15 K (kcal/mol): -1611.1965009631
Atomization free energy at 298.15 K (kcal/mol): -1476.6435111471