Molecule SMILES: OC12CC1(CC#N)NC2
Rotational constants A, B, C (GHz): 3.38019, 1.08993, 0.97242
Dipole moment mu (Debye): 4.7468
Isotropic polarizability alpha (Bohr^3): 73.23
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1224.2963
Zero-point vibrational energy (Hartree): 0.135706
Internal energy at 0 K (Hartree): -417.97167
Internal energy at 298.15 K (Hartree): -417.963076
Enthalpy at 298.15 K (Hartree): -417.962132
Free energy at 298.15 K (Hartree): -418.005407
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1667.0109164771
Atomization energy at 298.15 K (kcal/mol): -1676.727265833
Atomization enthalpy at 298.15 K (kcal/mol): -1686.210181841
Atomization free energy at 298.15 K (kcal/mol): -1551.6810373671