Molecule SMILES: CCC1(CC1)OCC#N
Rotational constants A, B, C (GHz): 2.69219, 1.11986, 0.91748
Dipole moment mu (Debye): 3.4492
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1336.7833
Zero-point vibrational energy (Hartree): 0.169028
Internal energy at 0 K (Hartree): -403.138632
Internal energy at 298.15 K (Hartree): -403.128808
Enthalpy at 298.15 K (Hartree): -403.127864
Free energy at 298.15 K (Hartree): -403.174522
Heat capacity at 298.15 K (cal/mol K): 35.634
Atomization energy at 0 K (kcal/mol): -1920.042625565
Atomization energy at 298.15 K (kcal/mol): -1931.6534245921
Atomization enthalpy at 298.15 K (kcal/mol): -1942.915328615
Atomization free energy at 298.15 K (kcal/mol): -1786.3154375931