Molecule SMILES: COc1c(c(co1)N)N
Rotational constants A, B, C (GHz): 3.15242, 1.2653, 0.94088
Dipole moment mu (Debye): 1.3221
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.1779
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1229.3748
Zero-point vibrational energy (Hartree): 0.136111
Internal energy at 0 K (Hartree): -455.144887
Internal energy at 298.15 K (Hartree): -455.13548
Enthalpy at 298.15 K (Hartree): -455.134536
Free energy at 298.15 K (Hartree): -455.179337
Heat capacity at 298.15 K (cal/mol K): 33.987
Atomization energy at 0 K (kcal/mol): -1639.030290167
Atomization energy at 298.15 K (kcal/mol): -1648.235847197
Atomization enthalpy at 298.15 K (kcal/mol): -1657.7187632051
Atomization free energy at 298.15 K (kcal/mol): -1523.891801302