Molecule SMILES: OC1CN2CC2(C1)C#N
Rotational constants A, B, C (GHz): 3.63718, 1.20799, 1.11564
Dipole moment mu (Debye): 5.4917
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1111.022
Zero-point vibrational energy (Hartree): 0.137368
Internal energy at 0 K (Hartree): -417.999564
Internal energy at 298.15 K (Hartree): -417.991737
Enthalpy at 298.15 K (Hartree): -417.990793
Free energy at 298.15 K (Hartree): -418.0317
Heat capacity at 298.15 K (cal/mol K): 30.377
Atomization energy at 0 K (kcal/mol): -1684.5146525231
Atomization energy at 298.15 K (kcal/mol): -1694.7123012821
Atomization enthalpy at 298.15 K (kcal/mol): -1704.19521729
Atomization free energy at 298.15 K (kcal/mol): -1568.1801315041