Molecule SMILES: OC1(CN2CC1C2)C#N
Rotational constants A, B, C (GHz): 2.98526, 1.54587, 1.3285
Dipole moment mu (Debye): 2.4247
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 988.185
Zero-point vibrational energy (Hartree): 0.137738
Internal energy at 0 K (Hartree): -417.976438
Internal energy at 298.15 K (Hartree): -417.968954
Enthalpy at 298.15 K (Hartree): -417.96801
Free energy at 298.15 K (Hartree): -418.008137
Heat capacity at 298.15 K (cal/mol K): 29.611
Atomization energy at 0 K (kcal/mol): -1670.002879389
Atomization energy at 298.15 K (kcal/mol): -1680.4157637351
Atomization enthalpy at 298.15 K (kcal/mol): -1689.898679743
Atomization free energy at 298.15 K (kcal/mol): -1553.394136937