Molecule SMILES: COc1ncncn1
Rotational constants A, B, C (GHz): 5.60867, 1.72136, 1.32814
Dipole moment mu (Debye): 1.8691
Isotropic polarizability alpha (Bohr^3): 61.3
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 864.117
Zero-point vibrational energy (Hartree): 0.098223
Internal energy at 0 K (Hartree): -394.833638
Internal energy at 298.15 K (Hartree): -394.827108
Enthalpy at 298.15 K (Hartree): -394.826164
Free energy at 298.15 K (Hartree): -394.864566
Heat capacity at 298.15 K (cal/mol K): 23.094
Atomization energy at 0 K (kcal/mol): -1335.981093707
Atomization energy at 298.15 K (kcal/mol): -1343.437155645
Atomization enthalpy at 298.15 K (kcal/mol): -1350.548715142
Atomization free energy at 298.15 K (kcal/mol): -1247.76399596