Molecule SMILES: OC1(CN2CCC12)C#N
Rotational constants A, B, C (GHz): 3.4465, 1.27642, 1.18773
Dipole moment mu (Debye): 3.5401
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1080.5641
Zero-point vibrational energy (Hartree): 0.136132
Internal energy at 0 K (Hartree): -417.963678
Internal energy at 298.15 K (Hartree): -417.955512
Enthalpy at 298.15 K (Hartree): -417.954568
Free energy at 298.15 K (Hartree): -417.997111
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -1661.9958645491
Atomization energy at 298.15 K (kcal/mol): -1671.980787757
Atomization enthalpy at 298.15 K (kcal/mol): -1681.463703765
Atomization free energy at 298.15 K (kcal/mol): -1546.4752227031