Molecule SMILES: CC1(O)CC1(C#N)C#N
Rotational constants A, B, C (GHz): 1.87939, 1.81519, 1.10433
Dipole moment mu (Debye): 4.7673
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1091.6743
Zero-point vibrational energy (Hartree): 0.110547
Internal energy at 0 K (Hartree): -416.818245
Internal energy at 298.15 K (Hartree): -416.809203
Enthalpy at 298.15 K (Hartree): -416.808259
Free energy at 298.15 K (Hartree): -416.851713
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -1571.0779680661
Atomization energy at 298.15 K (kcal/mol): -1578.7360879021
Atomization enthalpy at 298.15 K (kcal/mol): -1587.0330119
Atomization free energy at 298.15 K (kcal/mol): -1468.9502508071