Molecule SMILES: O=C1CC2(CC1C2)C#N
Rotational constants A, B, C (GHz): 4.0017, 1.2147, 1.09377
Dipole moment mu (Debye): 2.322
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1087.1368
Zero-point vibrational energy (Hartree): 0.125978
Internal energy at 0 K (Hartree): -400.773797
Internal energy at 298.15 K (Hartree): -400.766613
Enthalpy at 298.15 K (Hartree): -400.765669
Free energy at 298.15 K (Hartree): -400.805463
Heat capacity at 298.15 K (cal/mol K): 28.152
Atomization energy at 0 K (kcal/mol): -1691.7906193781
Atomization energy at 298.15 K (kcal/mol): -1701.503831189
Atomization enthalpy at 298.15 K (kcal/mol): -1710.393751192
Atomization free energy at 298.15 K (kcal/mol): -1582.154756934