Molecule SMILES: O=C1CN2C(CC12)C#N
Rotational constants A, B, C (GHz): 5.11081, 1.03348, 0.93442
Dipole moment mu (Debye): 2.3297
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1188.8824
Zero-point vibrational energy (Hartree): 0.11266
Internal energy at 0 K (Hartree): -416.783641
Internal energy at 298.15 K (Hartree): -416.776056
Enthalpy at 298.15 K (Hartree): -416.775112
Free energy at 298.15 K (Hartree): -416.816456
Heat capacity at 298.15 K (cal/mol K): 27.986
Atomization energy at 0 K (kcal/mol): -1549.36364663
Atomization energy at 298.15 K (kcal/mol): -1557.9360470791
Atomization enthalpy at 298.15 K (kcal/mol): -1566.232971077
Atomization free energy at 298.15 K (kcal/mol): -1446.8261659941