Molecule SMILES: c1cn(cn1)CC2CC2
Rotational constants A, B, C (GHz): 4.9874, 0.92307, 0.83053
Dipole moment mu (Debye): 4.1526
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1396.5038
Zero-point vibrational energy (Hartree): 0.161891
Internal energy at 0 K (Hartree): -382.091116
Internal energy at 298.15 K (Hartree): -382.083074
Enthalpy at 298.15 K (Hartree): -382.082129
Free energy at 298.15 K (Hartree): -382.125042
Heat capacity at 298.15 K (cal/mol K): 30.132
Atomization energy at 0 K (kcal/mol): -1878.29758934
Atomization energy at 298.15 K (kcal/mol): -1890.1380566611
Atomization enthalpy at 298.15 K (kcal/mol): -1900.80633717
Atomization free energy at 298.15 K (kcal/mol): -1749.971371331