Molecule SMILES: COc1cnncn1
Rotational constants A, B, C (GHz): 5.61418, 1.65878, 1.29087
Dipole moment mu (Debye): 3.9531
Isotropic polarizability alpha (Bohr^3): 62.53
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 881.6608
Zero-point vibrational energy (Hartree): 0.097121
Internal energy at 0 K (Hartree): -394.790538
Internal energy at 298.15 K (Hartree): -394.783906
Enthalpy at 298.15 K (Hartree): -394.782962
Free energy at 298.15 K (Hartree): -394.821568
Heat capacity at 298.15 K (cal/mol K): 23.602
Atomization energy at 0 K (kcal/mol): -1308.9354558071
Atomization energy at 298.15 K (kcal/mol): -1316.327511827
Atomization enthalpy at 298.15 K (kcal/mol): -1323.439071324
Atomization free energy at 298.15 K (kcal/mol): -1220.782363978