Molecule SMILES: CCC1C2OCC12C#N
Rotational constants A, B, C (GHz): 2.74014, 1.18247, 0.9516
Dipole moment mu (Debye): 3.2584
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1273.79
Zero-point vibrational energy (Hartree): 0.147412
Internal energy at 0 K (Hartree): -401.922505
Internal energy at 298.15 K (Hartree): -401.913839
Enthalpy at 298.15 K (Hartree): -401.912895
Free energy at 298.15 K (Hartree): -401.956248
Heat capacity at 298.15 K (cal/mol K): 31.842
Atomization energy at 0 K (kcal/mol): -1784.7636078361
Atomization energy at 298.15 K (kcal/mol): -1795.323956797
Atomization enthalpy at 298.15 K (kcal/mol): -1805.39986881
Atomization free energy at 298.15 K (kcal/mol): -1663.060119813