Molecule SMILES: CN1CC2OC2(C1)C#N
Rotational constants A, B, C (GHz): 3.80555, 1.20685, 1.10349
Dipole moment mu (Debye): 3.8181
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1125.6678
Zero-point vibrational energy (Hartree): 0.136413
Internal energy at 0 K (Hartree): -417.99178
Internal energy at 298.15 K (Hartree): -417.983677
Enthalpy at 298.15 K (Hartree): -417.982733
Free energy at 298.15 K (Hartree): -418.024459
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1679.630122467
Atomization energy at 298.15 K (kcal/mol): -1689.654578742
Atomization enthalpy at 298.15 K (kcal/mol): -1699.13749475
Atomization free energy at 298.15 K (kcal/mol): -1563.636338835