Molecule SMILES: COc1c(nccn1)N
Rotational constants A, B, C (GHz): 2.68718, 1.65037, 1.02969
Dipole moment mu (Debye): 1.875
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1111.3362
Zero-point vibrational energy (Hartree): 0.126377
Internal energy at 0 K (Hartree): -434.124049
Internal energy at 298.15 K (Hartree): -434.116044
Enthalpy at 298.15 K (Hartree): -434.1151
Free energy at 298.15 K (Hartree): -434.156518
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1614.0259390441
Atomization energy at 298.15 K (kcal/mol): -1623.2227109481
Atomization enthalpy at 298.15 K (kcal/mol): -1632.112630951
Atomization free energy at 298.15 K (kcal/mol): -1504.2777524891