Molecule SMILES: N#CC12CC3CC1CN23
Rotational constants A, B, C (GHz): 3.37382, 1.60986, 1.40153
Dipole moment mu (Debye): 4.6225
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 949.1927
Zero-point vibrational energy (Hartree): 0.139298
Internal energy at 0 K (Hartree): -380.832605
Internal energy at 298.15 K (Hartree): -380.826054
Enthalpy at 298.15 K (Hartree): -380.82511
Free energy at 298.15 K (Hartree): -380.863393
Heat capacity at 298.15 K (cal/mol K): 26.92
Atomization energy at 0 K (kcal/mol): -1716.422230155
Atomization energy at 298.15 K (kcal/mol): -1727.4212079071
Atomization enthalpy at 298.15 K (kcal/mol): -1736.904123915
Atomization free energy at 298.15 K (kcal/mol): -1599.497850676