Molecule SMILES: C1CCC(C1)CC#N
Rotational constants A, B, C (GHz): 4.96967, 1.14969, 0.98911
Dipole moment mu (Debye): 4.0935
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.3137
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.3502
Electronic spatial extent r2 (Bohr^2): 1181.7776
Zero-point vibrational energy (Hartree): 0.167548
Internal energy at 0 K (Hartree): -327.96658
Internal energy at 298.15 K (Hartree): -327.958482
Enthalpy at 298.15 K (Hartree): -327.957538
Free energy at 298.15 K (Hartree): -328.000202
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1852.602350808
Atomization energy at 298.15 K (kcal/mol): -1864.407677625
Atomization enthalpy at 298.15 K (kcal/mol): -1875.077213152
Atomization free energy at 298.15 K (kcal/mol): -1726.835114501