Molecule SMILES: OC1CC2(CCC12)C#N
Rotational constants A, B, C (GHz): 2.91629, 1.31323, 1.07348
Dipole moment mu (Debye): 4.0503
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1140.7226
Zero-point vibrational energy (Hartree): 0.148355
Internal energy at 0 K (Hartree): -401.93702
Internal energy at 298.15 K (Hartree): -401.928794
Enthalpy at 298.15 K (Hartree): -401.927849
Free energy at 298.15 K (Hartree): -401.969908
Heat capacity at 298.15 K (cal/mol K): 31.514
Atomization energy at 0 K (kcal/mol): -1793.8719009711
Atomization energy at 298.15 K (kcal/mol): -1804.7083538921
Atomization enthalpy at 298.15 K (kcal/mol): -1814.783638396
Atomization free energy at 298.15 K (kcal/mol): -1671.631892753