Molecule SMILES: Cc1cn(cn1)C2CC2
Rotational constants A, B, C (GHz): 4.81619, 0.99921, 0.87277
Dipole moment mu (Debye): 3.6358
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1362.6969
Zero-point vibrational energy (Hartree): 0.160701
Internal energy at 0 K (Hartree): -382.098844
Internal energy at 298.15 K (Hartree): -382.090403
Enthalpy at 298.15 K (Hartree): -382.089459
Free energy at 298.15 K (Hartree): -382.132545
Heat capacity at 298.15 K (cal/mol K): 31.44
Atomization energy at 0 K (kcal/mol): -1883.146978892
Atomization energy at 298.15 K (kcal/mol): -1894.737070122
Atomization enthalpy at 298.15 K (kcal/mol): -1905.40597814
Atomization free energy at 298.15 K (kcal/mol): -1754.679571358