Molecule SMILES: CC1NCC2(OC12)C#N
Rotational constants A, B, C (GHz): 4.05856, 1.16358, 1.02152
Dipole moment mu (Debye): 4.5242
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1172.3152
Zero-point vibrational energy (Hartree): 0.136382
Internal energy at 0 K (Hartree): -418.000001
Internal energy at 298.15 K (Hartree): -417.991862
Enthalpy at 298.15 K (Hartree): -417.990917
Free energy at 298.15 K (Hartree): -418.032591
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1684.788873956
Atomization energy at 298.15 K (kcal/mol): -1694.7907399071
Atomization enthalpy at 298.15 K (kcal/mol): -1704.273028406
Atomization free energy at 298.15 K (kcal/mol): -1568.739242023