Molecule SMILES: N#CC12CC1N1CC21
Rotational constants A, B, C (GHz): 5.01711, 1.69578, 1.50363
Dipole moment mu (Debye): 3.9206
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 828.8537
Zero-point vibrational energy (Hartree): 0.108116
Internal energy at 0 K (Hartree): -341.506618
Internal energy at 298.15 K (Hartree): -341.500298
Enthalpy at 298.15 K (Hartree): -341.499354
Free energy at 298.15 K (Hartree): -341.536929
Heat capacity at 298.15 K (cal/mol K): 24.734
Atomization energy at 0 K (kcal/mol): -1416.053124634
Atomization energy at 298.15 K (kcal/mol): -1424.530771224
Atomization enthalpy at 298.15 K (kcal/mol): -1432.235326726
Atomization free energy at 298.15 K (kcal/mol): -1321.327503539