Molecule SMILES: N#CC12CC1CN1CC21
Rotational constants A, B, C (GHz): 3.23751, 1.42378, 1.24321
Dipole moment mu (Debye): 4.0942
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1034.2559
Zero-point vibrational energy (Hartree): 0.138315
Internal energy at 0 K (Hartree): -380.846238
Internal energy at 298.15 K (Hartree): -380.839085
Enthalpy at 298.15 K (Hartree): -380.838141
Free energy at 298.15 K (Hartree): -380.87769
Heat capacity at 298.15 K (cal/mol K): 28.525
Atomization energy at 0 K (kcal/mol): -1724.9770603521
Atomization energy at 298.15 K (kcal/mol): -1735.5982776861
Atomization enthalpy at 298.15 K (kcal/mol): -1745.081193694
Atomization free energy at 298.15 K (kcal/mol): -1608.469346849