Molecule SMILES: OCC1(CN2CC12)C#N
Rotational constants A, B, C (GHz): 2.52042, 1.45808, 1.13476
Dipole moment mu (Debye): 3.2752
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1098.9779
Zero-point vibrational energy (Hartree): 0.136265
Internal energy at 0 K (Hartree): -417.960044
Internal energy at 298.15 K (Hartree): -417.951707
Enthalpy at 298.15 K (Hartree): -417.950763
Free energy at 298.15 K (Hartree): -417.993104
Heat capacity at 298.15 K (cal/mol K): 31.165
Atomization energy at 0 K (kcal/mol): -1659.715496843
Atomization energy at 298.15 K (kcal/mol): -1669.5931160121
Atomization enthalpy at 298.15 K (kcal/mol): -1679.07603202
Atomization free energy at 298.15 K (kcal/mol): -1543.9607941401