Molecule SMILES: CN1CCC1CC#N
Rotational constants A, B, C (GHz): 3.66988, 1.46224, 1.10749
Dipole moment mu (Debye): 4.1226
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1068.9707
Zero-point vibrational energy (Hartree): 0.153956
Internal energy at 0 K (Hartree): -343.979558
Internal energy at 298.15 K (Hartree): -343.97123
Enthalpy at 298.15 K (Hartree): -343.970286
Free energy at 298.15 K (Hartree): -344.01269
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1712.141991266
Atomization energy at 298.15 K (kcal/mol): -1722.91381076
Atomization enthalpy at 298.15 K (kcal/mol): -1732.990350282
Atomization free energy at 298.15 K (kcal/mol): -1592.444649516