Molecule SMILES: OC1CC2(NCC12)C#N
Rotational constants A, B, C (GHz): 3.37937, 1.33774, 1.14378
Dipole moment mu (Debye): 2.0475
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1071.0027
Zero-point vibrational energy (Hartree): 0.137627
Internal energy at 0 K (Hartree): -417.975668
Internal energy at 298.15 K (Hartree): -417.967931
Enthalpy at 298.15 K (Hartree): -417.966986
Free energy at 298.15 K (Hartree): -418.007849
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1669.519697459
Atomization energy at 298.15 K (kcal/mol): -1679.773822028
Atomization enthalpy at 298.15 K (kcal/mol): -1689.256110527
Atomization free energy at 298.15 K (kcal/mol): -1553.213414345