Molecule SMILES: N#CC1CCCC1C#N
Rotational constants A, B, C (GHz): 2.17851, 1.55554, 1.1079
Dipole moment mu (Debye): 6.309
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.3219
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1121.514
Zero-point vibrational energy (Hartree): 0.138064
Internal energy at 0 K (Hartree): -380.915943
Internal energy at 298.15 K (Hartree): -380.907513
Enthalpy at 298.15 K (Hartree): -380.906569
Free energy at 298.15 K (Hartree): -380.9499
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1768.7175751971
Atomization energy at 298.15 K (kcal/mol): -1778.5374635381
Atomization enthalpy at 298.15 K (kcal/mol): -1788.020379546
Atomization free energy at 298.15 K (kcal/mol): -1653.781771739