Molecule SMILES: COc1cc(ncn1)N
Rotational constants A, B, C (GHz): 4.12679, 1.1605, 0.91136
Dipole moment mu (Debye): 2.0117
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1234.4524
Zero-point vibrational energy (Hartree): 0.126616
Internal energy at 0 K (Hartree): -434.13676
Internal energy at 298.15 K (Hartree): -434.128698
Enthalpy at 298.15 K (Hartree): -434.127754
Free energy at 298.15 K (Hartree): -434.169334
Heat capacity at 298.15 K (cal/mol K): 30.116
Atomization energy at 0 K (kcal/mol): -1622.002205943
Atomization energy at 298.15 K (kcal/mol): -1631.163209834
Atomization enthalpy at 298.15 K (kcal/mol): -1640.053129837
Atomization free energy at 298.15 K (kcal/mol): -1512.319907833