Molecule SMILES: CCC1CC1C#N
Rotational constants A, B, C (GHz): 4.78865, 1.70138, 1.40041
Dipole moment mu (Debye): 4.1956
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 886.0648
Zero-point vibrational energy (Hartree): 0.136913
Internal energy at 0 K (Hartree): -288.652346
Internal energy at 298.15 K (Hartree): -288.644864
Enthalpy at 298.15 K (Hartree): -288.64392
Free energy at 298.15 K (Hartree): -288.68409
Heat capacity at 298.15 K (cal/mol K): 26.888
Atomization energy at 0 K (kcal/mol): -1559.6083585641
Atomization energy at 298.15 K (kcal/mol): -1569.133945184
Atomization enthalpy at 298.15 K (kcal/mol): -1578.025120205
Atomization free energy at 298.15 K (kcal/mol): -1455.1607405321