Molecule SMILES: N#CC12CC1C1(CC1)N2
Rotational constants A, B, C (GHz): 4.22101, 1.1246, 1.0257
Dipole moment mu (Debye): 4.9468
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1177.8728
Zero-point vibrational energy (Hartree): 0.136578
Internal energy at 0 K (Hartree): -380.822674
Internal energy at 298.15 K (Hartree): -380.814956
Enthalpy at 298.15 K (Hartree): -380.814012
Free energy at 298.15 K (Hartree): -380.854832
Heat capacity at 298.15 K (cal/mol K): 30.28
Atomization energy at 0 K (kcal/mol): -1710.190438276
Atomization energy at 298.15 K (kcal/mol): -1720.4571130251
Atomization enthalpy at 298.15 K (kcal/mol): -1729.940029033
Atomization free energy at 298.15 K (kcal/mol): -1594.125746127