Molecule SMILES: CC1CC(N=CO1)C#N
Rotational constants A, B, C (GHz): 2.63277, 1.38326, 1.09531
Dipole moment mu (Debye): 4.3901
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1134.5676
Zero-point vibrational energy (Hartree): 0.137366
Internal energy at 0 K (Hartree): -418.039935
Internal energy at 298.15 K (Hartree): -418.031764
Enthalpy at 298.15 K (Hartree): -418.030819
Free energy at 298.15 K (Hartree): -418.072942
Heat capacity at 298.15 K (cal/mol K): 30.281
Atomization energy at 0 K (kcal/mol): -1709.8478183621
Atomization energy at 298.15 K (kcal/mol): -1719.8296040251
Atomization enthalpy at 298.15 K (kcal/mol): -1729.3118925241
Atomization free energy at 298.15 K (kcal/mol): -1594.059857682