Molecule SMILES: CC1CC1(O)C(N)C#N
Rotational constants A, B, C (GHz): 2.33453, 1.27718, 1.03592
Dipole moment mu (Debye): 3.7653
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1239.2297
Zero-point vibrational energy (Hartree): 0.158068
Internal energy at 0 K (Hartree): -419.198242
Internal energy at 298.15 K (Hartree): -419.188248
Enthalpy at 298.15 K (Hartree): -419.187303
Free energy at 298.15 K (Hartree): -419.233116
Heat capacity at 298.15 K (cal/mol K): 36.599
Atomization energy at 0 K (kcal/mol): -1808.8442657111
Atomization energy at 298.15 K (kcal/mol): -1819.459207955
Atomization enthalpy at 298.15 K (kcal/mol): -1830.127488464
Atomization free energy at 298.15 K (kcal/mol): -1680.856902562