Molecule SMILES: CC12CCC1C(O2)C#N
Rotational constants A, B, C (GHz): 3.03908, 1.32056, 1.10241
Dipole moment mu (Debye): 4.4759
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1138.4511
Zero-point vibrational energy (Hartree): 0.14726
Internal energy at 0 K (Hartree): -401.935576
Internal energy at 298.15 K (Hartree): -401.927248
Enthalpy at 298.15 K (Hartree): -401.926304
Free energy at 298.15 K (Hartree): -401.968698
Heat capacity at 298.15 K (cal/mol K): 31.388
Atomization energy at 0 K (kcal/mol): -1792.9657779751
Atomization energy at 298.15 K (kcal/mol): -1803.7382249781
Atomization enthalpy at 298.15 K (kcal/mol): -1813.814136991
Atomization free energy at 298.15 K (kcal/mol): -1670.8726068631