Molecule SMILES: c1cn(nn1)CC2CC2
Rotational constants A, B, C (GHz): 4.6923, 0.96865, 0.90844
Dipole moment mu (Debye): 4.488
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1316.6528
Zero-point vibrational energy (Hartree): 0.149801
Internal energy at 0 K (Hartree): -398.114125
Internal energy at 298.15 K (Hartree): -398.106245
Enthalpy at 298.15 K (Hartree): -398.105301
Free energy at 298.15 K (Hartree): -398.147925
Heat capacity at 298.15 K (cal/mol K): 29.103
Atomization energy at 0 K (kcal/mol): -1744.131772577
Atomization energy at 298.15 K (kcal/mol): -1755.1847161031
Atomization enthalpy at 298.15 K (kcal/mol): -1765.260628116
Atomization free energy at 298.15 K (kcal/mol): -1622.103862401