Molecule SMILES: N#CC1CC2(CCC2)N1
Rotational constants A, B, C (GHz): 3.72137, 1.09931, 0.99986
Dipole moment mu (Debye): 3.2192
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1232.634
Zero-point vibrational energy (Hartree): 0.160646
Internal energy at 0 K (Hartree): -382.054012
Internal energy at 298.15 K (Hartree): -382.045787
Enthalpy at 298.15 K (Hartree): -382.044842
Free energy at 298.15 K (Hartree): -382.087242
Heat capacity at 298.15 K (cal/mol K): 31.468
Atomization energy at 0 K (kcal/mol): -1855.014495404
Atomization energy at 298.15 K (kcal/mol): -1866.7401285781
Atomization enthalpy at 298.15 K (kcal/mol): -1877.408409087
Atomization free energy at 298.15 K (kcal/mol): -1726.251531131