Molecule SMILES: O=C1CC2(CCC12)C#N
Rotational constants A, B, C (GHz): 2.84592, 1.3854, 1.11485
Dipole moment mu (Debye): 2.9771
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1087.6459
Zero-point vibrational energy (Hartree): 0.124274
Internal energy at 0 K (Hartree): -400.757614
Internal energy at 298.15 K (Hartree): -400.7498
Enthalpy at 298.15 K (Hartree): -400.748856
Free energy at 298.15 K (Hartree): -400.790443
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1681.6356412311
Atomization energy at 298.15 K (kcal/mol): -1690.9535223721
Atomization enthalpy at 298.15 K (kcal/mol): -1699.843442375
Atomization free energy at 298.15 K (kcal/mol): -1572.7295717541