Molecule SMILES: c1cnn(n1)C2CC2
Rotational constants A, B, C (GHz): 6.15693, 1.54699, 1.37147
Dipole moment mu (Debye): 0.6284
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 898.2333
Zero-point vibrational energy (Hartree): 0.121665
Internal energy at 0 K (Hartree): -358.831783
Internal energy at 298.15 K (Hartree): -358.825301
Enthalpy at 298.15 K (Hartree): -358.824357
Free energy at 298.15 K (Hartree): -358.863247
Heat capacity at 298.15 K (cal/mol K): 24.071
Atomization energy at 0 K (kcal/mol): -1471.150297361
Atomization energy at 298.15 K (kcal/mol): -1480.414212728
Atomization enthalpy at 298.15 K (kcal/mol): -1488.711764235
Atomization free energy at 298.15 K (kcal/mol): -1370.154606338