Molecule SMILES: COc1c(coc1N)N
Rotational constants A, B, C (GHz): 2.05481, 1.79378, 1.01365
Dipole moment mu (Debye): 1.4336
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.1712
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1153.3124
Zero-point vibrational energy (Hartree): 0.135885
Internal energy at 0 K (Hartree): -455.143452
Internal energy at 298.15 K (Hartree): -455.134054
Enthalpy at 298.15 K (Hartree): -455.13311
Free energy at 298.15 K (Hartree): -455.17752
Heat capacity at 298.15 K (cal/mol K): 34.257
Atomization energy at 0 K (kcal/mol): -1638.1298147521
Atomization energy at 298.15 K (kcal/mol): -1647.341019363
Atomization enthalpy at 298.15 K (kcal/mol): -1656.823935371
Atomization free energy at 298.15 K (kcal/mol): -1522.751617449