Molecule SMILES: COc1c([nH]nn1)N
Rotational constants A, B, C (GHz): 3.48178, 1.94528, 1.2638
Dipole moment mu (Debye): 3.4866
Isotropic polarizability alpha (Bohr^3): 60.72
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 910.4941
Zero-point vibrational energy (Hartree): 0.108472
Internal energy at 0 K (Hartree): -412.019508
Internal energy at 298.15 K (Hartree): -412.011711
Enthalpy at 298.15 K (Hartree): -412.010767
Free energy at 298.15 K (Hartree): -412.052063
Heat capacity at 298.15 K (cal/mol K): 27.18
Atomization energy at 0 K (kcal/mol): -1303.669400279
Atomization energy at 298.15 K (kcal/mol): -1311.218333549
Atomization enthalpy at 298.15 K (kcal/mol): -1318.922889051
Atomization free energy at 298.15 K (kcal/mol): -1209.47967187