Molecule SMILES: COc1[nH]c(c(n1)N)N
Rotational constants A, B, C (GHz): 3.35114, 1.15984, 0.87139
Dipole moment mu (Debye): 1.5595
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.1665
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1299.137
Zero-point vibrational energy (Hartree): 0.13708
Internal energy at 0 K (Hartree): -451.349492
Internal energy at 298.15 K (Hartree): -451.33999
Enthalpy at 298.15 K (Hartree): -451.339046
Free energy at 298.15 K (Hartree): -451.38362
Heat capacity at 298.15 K (cal/mol K): 34.317
Atomization energy at 0 K (kcal/mol): -1606.546659273
Atomization energy at 298.15 K (kcal/mol): -1615.691975439
Atomization enthalpy at 298.15 K (kcal/mol): -1625.174891447
Atomization free energy at 298.15 K (kcal/mol): -1490.845922344