Molecule SMILES: CC1(OC1CC#N)C#N
Rotational constants A, B, C (GHz): 4.00008, 0.85781, 0.77922
Dipole moment mu (Debye): 4.5575
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.3159
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1412.3746
Zero-point vibrational energy (Hartree): 0.110565
Internal energy at 0 K (Hartree): -416.811698
Internal energy at 298.15 K (Hartree): -416.802573
Enthalpy at 298.15 K (Hartree): -416.801629
Free energy at 298.15 K (Hartree): -416.846383
Heat capacity at 298.15 K (cal/mol K): 31.762
Atomization energy at 0 K (kcal/mol): -1566.969666643
Atomization energy at 298.15 K (kcal/mol): -1574.5757032321
Atomization enthalpy at 298.15 K (kcal/mol): -1582.87262723
Atomization free energy at 298.15 K (kcal/mol): -1465.605627837