Molecule SMILES: CC12CCC1(O)C2C#N
Rotational constants A, B, C (GHz): 2.52643, 1.44046, 1.22546
Dipole moment mu (Debye): 4.0058
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1095.3223
Zero-point vibrational energy (Hartree): 0.146332
Internal energy at 0 K (Hartree): -401.940442
Internal energy at 298.15 K (Hartree): -401.931393
Enthalpy at 298.15 K (Hartree): -401.930449
Free energy at 298.15 K (Hartree): -401.973853
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -1796.0192367691
Atomization energy at 298.15 K (kcal/mol): -1806.3392497831
Atomization enthalpy at 298.15 K (kcal/mol): -1816.415161796
Atomization free energy at 298.15 K (kcal/mol): -1674.1074157581