Molecule SMILES: N#CC12CCC1CN2
Rotational constants A, B, C (GHz): 3.4749, 1.91772, 1.54313
Dipole moment mu (Debye): 4.9084
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 855.2482
Zero-point vibrational energy (Hartree): 0.132418
Internal energy at 0 K (Hartree): -342.759053
Internal energy at 298.15 K (Hartree): -342.752082
Enthalpy at 298.15 K (Hartree): -342.751138
Free energy at 298.15 K (Hartree): -342.790339
Heat capacity at 298.15 K (cal/mol K): 26.484
Atomization energy at 0 K (kcal/mol): -1574.115739135
Atomization energy at 298.15 K (kcal/mol): -1583.961982854
Atomization enthalpy at 298.15 K (kcal/mol): -1592.852530366
Atomization free energy at 298.15 K (kcal/mol): -1466.630977543