Molecule SMILES: CCC1CCC1(O)C#N
Rotational constants A, B, C (GHz): 2.43909, 1.14227, 1.0003
Dipole moment mu (Debye): 3.411
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1309.8819
Zero-point vibrational energy (Hartree): 0.169733
Internal energy at 0 K (Hartree): -403.156461
Internal energy at 298.15 K (Hartree): -403.146774
Enthalpy at 298.15 K (Hartree): -403.14583
Free energy at 298.15 K (Hartree): -403.191017
Heat capacity at 298.15 K (cal/mol K): 35.791
Atomization energy at 0 K (kcal/mol): -1931.230483526
Atomization energy at 298.15 K (kcal/mol): -1942.9272512861
Atomization enthalpy at 298.15 K (kcal/mol): -1954.189155309
Atomization free energy at 298.15 K (kcal/mol): -1796.6661985481