Molecule SMILES: CN1CC2(OCC12)C#N
Rotational constants A, B, C (GHz): 2.72431, 1.42527, 1.12012
Dipole moment mu (Debye): 4.2429
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1114.4902
Zero-point vibrational energy (Hartree): 0.135651
Internal energy at 0 K (Hartree): -417.961227
Internal energy at 298.15 K (Hartree): -417.953044
Enthalpy at 298.15 K (Hartree): -417.9521
Free energy at 298.15 K (Hartree): -417.994074
Heat capacity at 298.15 K (cal/mol K): 30.382
Atomization energy at 0 K (kcal/mol): -1660.45783999
Atomization energy at 298.15 K (kcal/mol): -1670.432095545
Atomization enthalpy at 298.15 K (kcal/mol): -1679.915011553
Atomization free energy at 298.15 K (kcal/mol): -1544.56947787