Molecule SMILES: OC1CC(C#N)N2CC12
Rotational constants A, B, C (GHz): 3.35063, 1.23007, 1.05541
Dipole moment mu (Debye): 4.6903
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1134.426
Zero-point vibrational energy (Hartree): 0.137369
Internal energy at 0 K (Hartree): -417.992295
Internal energy at 298.15 K (Hartree): -417.98434
Enthalpy at 298.15 K (Hartree): -417.983396
Free energy at 298.15 K (Hartree): -418.024919
Heat capacity at 298.15 K (cal/mol K): 30.274
Atomization energy at 0 K (kcal/mol): -1679.9532896021
Atomization energy at 298.15 K (kcal/mol): -1690.070617209
Atomization enthalpy at 298.15 K (kcal/mol): -1699.5535332171
Atomization free energy at 298.15 K (kcal/mol): -1563.924992975