Molecule SMILES: CCNC1CC1(N)C#N
Rotational constants A, B, C (GHz): 3.14906, 0.86151, 0.83597
Dipole moment mu (Debye): 5.4911
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1500.9245
Zero-point vibrational energy (Hartree): 0.170797
Internal energy at 0 K (Hartree): -399.314479
Internal energy at 298.15 K (Hartree): -399.304552
Enthalpy at 298.15 K (Hartree): -399.303608
Free energy at 298.15 K (Hartree): -399.349654
Heat capacity at 298.15 K (cal/mol K): 36.457
Atomization energy at 0 K (kcal/mol): -1869.513090849
Atomization energy at 298.15 K (kcal/mol): -1881.0586289401
Atomization enthalpy at 298.15 K (kcal/mol): -1892.320532963
Atomization free energy at 298.15 K (kcal/mol): -1734.977043776