Molecule SMILES: CCC1C(O)C1(C)C#N
Rotational constants A, B, C (GHz): 2.48821, 1.0692, 0.97225
Dipole moment mu (Debye): 3.6795
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1344.812
Zero-point vibrational energy (Hartree): 0.1691
Internal energy at 0 K (Hartree): -403.155979
Internal energy at 298.15 K (Hartree): -403.145707
Enthalpy at 298.15 K (Hartree): -403.144762
Free energy at 298.15 K (Hartree): -403.19122
Heat capacity at 298.15 K (cal/mol K): 37.143
Atomization energy at 0 K (kcal/mol): -1930.9280241881
Atomization energy at 298.15 K (kcal/mol): -1942.2576991831
Atomization enthalpy at 298.15 K (kcal/mol): -1953.518975697
Atomization free energy at 298.15 K (kcal/mol): -1796.793582875