Molecule SMILES: OC1CC2(NC12)C#N
Rotational constants A, B, C (GHz): 6.08, 1.37355, 1.25757
Dipole moment mu (Debye): 2.0725
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 926.4887
Zero-point vibrational energy (Hartree): 0.108207
Internal energy at 0 K (Hartree): -378.685611
Internal energy at 298.15 K (Hartree): -378.67869
Enthalpy at 298.15 K (Hartree): -378.677745
Free energy at 298.15 K (Hartree): -378.716731
Heat capacity at 298.15 K (cal/mol K): 26.177
Atomization energy at 0 K (kcal/mol): -1391.696990308
Atomization energy at 298.15 K (kcal/mol): -1399.7968764801
Atomization enthalpy at 298.15 K (kcal/mol): -1407.500804473
Atomization free energy at 298.15 K (kcal/mol): -1297.223000322