Molecule SMILES: CCN1CC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.33683, 1.23394, 0.93063
Dipole moment mu (Debye): 4.886
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1294.876
Zero-point vibrational energy (Hartree): 0.133302
Internal energy at 0 K (Hartree): -380.814964
Internal energy at 298.15 K (Hartree): -380.805484
Enthalpy at 298.15 K (Hartree): -380.80454
Free energy at 298.15 K (Hartree): -380.849383
Heat capacity at 298.15 K (cal/mol K): 34.404
Atomization energy at 0 K (kcal/mol): -1705.352343886
Atomization energy at 298.15 K (kcal/mol): -1714.513347777
Atomization enthalpy at 298.15 K (kcal/mol): -1723.996263785
Atomization free energy at 298.15 K (kcal/mol): -1590.706449586