Molecule SMILES: COc1c(cc(o1)N)N
Rotational constants A, B, C (GHz): 2.44449, 1.3975, 0.93235
Dipole moment mu (Debye): 1.4433
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.1617
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1242.4018
Zero-point vibrational energy (Hartree): 0.135691
Internal energy at 0 K (Hartree): -455.148667
Internal energy at 298.15 K (Hartree): -455.139181
Enthalpy at 298.15 K (Hartree): -455.138237
Free energy at 298.15 K (Hartree): -455.183046
Heat capacity at 298.15 K (cal/mol K): 34.242
Atomization energy at 0 K (kcal/mol): -1641.4022741871
Atomization energy at 298.15 K (kcal/mol): -1650.5582580061
Atomization enthalpy at 298.15 K (kcal/mol): -1660.0411740141
Atomization free energy at 298.15 K (kcal/mol): -1526.2192321831