Molecule SMILES: O=CC1(C#N)C2CC1C2
Rotational constants A, B, C (GHz): 2.16488, 1.96337, 1.19061
Dipole moment mu (Debye): 3.3744
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1019.6715
Zero-point vibrational energy (Hartree): 0.124396
Internal energy at 0 K (Hartree): -400.711538
Internal energy at 298.15 K (Hartree): -400.703875
Enthalpy at 298.15 K (Hartree): -400.702931
Free energy at 298.15 K (Hartree): -400.743885
Heat capacity at 298.15 K (cal/mol K): 28.869
Atomization energy at 0 K (kcal/mol): -1652.722536547
Atomization energy at 298.15 K (kcal/mol): -1662.135171547
Atomization enthalpy at 298.15 K (kcal/mol): -1671.02509155
Atomization free energy at 298.15 K (kcal/mol): -1543.514007732