Molecule SMILES: CC1C(CC11CO1)C#N
Rotational constants A, B, C (GHz): 3.17592, 1.11607, 0.92378
Dipole moment mu (Debye): 4.2102
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1266.9935
Zero-point vibrational energy (Hartree): 0.146864
Internal energy at 0 K (Hartree): -401.936906
Internal energy at 298.15 K (Hartree): -401.928242
Enthalpy at 298.15 K (Hartree): -401.927297
Free energy at 298.15 K (Hartree): -401.970443
Heat capacity at 298.15 K (cal/mol K): 32.224
Atomization energy at 0 K (kcal/mol): -1793.8003649451
Atomization energy at 298.15 K (kcal/mol): -1804.3619689241
Atomization enthalpy at 298.15 K (kcal/mol): -1814.437253428
Atomization free energy at 298.15 K (kcal/mol): -1671.9676100681