Molecule SMILES: N#CC1CC2CC(C2)N1
Rotational constants A, B, C (GHz): 3.73101, 1.2187, 1.11349
Dipole moment mu (Debye): 4.2083
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1132.5405
Zero-point vibrational energy (Hartree): 0.163224
Internal energy at 0 K (Hartree): -382.067292
Internal energy at 298.15 K (Hartree): -382.059913
Enthalpy at 298.15 K (Hartree): -382.058969
Free energy at 298.15 K (Hartree): -382.099129
Heat capacity at 298.15 K (cal/mol K): 29.668
Atomization energy at 0 K (kcal/mol): -1863.347814924
Atomization energy at 298.15 K (kcal/mol): -1875.6043207121
Atomization enthalpy at 298.15 K (kcal/mol): -1886.27322873
Atomization free energy at 298.15 K (kcal/mol): -1733.710730614