Molecule SMILES: Cc1cc(ncn1)C
Rotational constants A, B, C (GHz): 4.04059, 1.78426, 1.25687
Dipole moment mu (Debye): 2.4264
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 961.1423
Zero-point vibrational energy (Hartree): 0.131409
Internal energy at 0 K (Hartree): -342.858741
Internal energy at 298.15 K (Hartree): -342.85097
Enthalpy at 298.15 K (Hartree): -342.850026
Free energy at 298.15 K (Hartree): -342.891926
Heat capacity at 298.15 K (cal/mol K): 27.371
Atomization energy at 0 K (kcal/mol): -1636.6708563271
Atomization energy at 298.15 K (kcal/mol): -1646.0150928461
Atomization enthalpy at 298.15 K (kcal/mol): -1654.905640358
Atomization free energy at 298.15 K (kcal/mol): -1530.3777343261