Molecule SMILES: CC1(NC11COC1)C#N
Rotational constants A, B, C (GHz): 2.70491, 1.34017, 1.08519
Dipole moment mu (Debye): 2.3859
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1138.7893
Zero-point vibrational energy (Hartree): 0.135079
Internal energy at 0 K (Hartree): -417.970853
Internal energy at 298.15 K (Hartree): -417.962131
Enthalpy at 298.15 K (Hartree): -417.961187
Free energy at 298.15 K (Hartree): -418.004436
Heat capacity at 298.15 K (cal/mol K): 31.64
Atomization energy at 0 K (kcal/mol): -1666.498241624
Atomization energy at 298.15 K (kcal/mol): -1676.134269828
Atomization enthalpy at 298.15 K (kcal/mol): -1685.617185836
Atomization free energy at 298.15 K (kcal/mol): -1551.071726128