Molecule SMILES: OC1CC2(C1)NC2C#N
Rotational constants A, B, C (GHz): 3.73601, 0.95415, 0.84804
Dipole moment mu (Debye): 4.239
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1338.4614
Zero-point vibrational energy (Hartree): 0.135587
Internal energy at 0 K (Hartree): -417.974765
Internal energy at 298.15 K (Hartree): -417.966251
Enthalpy at 298.15 K (Hartree): -417.965307
Free energy at 298.15 K (Hartree): -418.008418
Heat capacity at 298.15 K (cal/mol K): 31.837
Atomization energy at 0 K (kcal/mol): -1668.953056832
Atomization energy at 298.15 K (kcal/mol): -1678.7196069081
Atomization enthalpy at 298.15 K (kcal/mol): -1688.202522916
Atomization free energy at 298.15 K (kcal/mol): -1553.5704669661