Molecule SMILES: CC1(CC1)OC(=N)C#N
Rotational constants A, B, C (GHz): 3.47062, 1.01143, 0.94971
Dipole moment mu (Debye): 3.1454
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2868
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1288.6825
Zero-point vibrational energy (Hartree): 0.134306
Internal energy at 0 K (Hartree): -418.006025
Internal energy at 298.15 K (Hartree): -417.996971
Enthalpy at 298.15 K (Hartree): -417.996026
Free energy at 298.15 K (Hartree): -418.040088
Heat capacity at 298.15 K (cal/mol K): 33.14
Atomization energy at 0 K (kcal/mol): -1688.5689881721
Atomization energy at 298.15 K (kcal/mol): -1697.996683388
Atomization enthalpy at 298.15 K (kcal/mol): -1707.478971887
Atomization free energy at 298.15 K (kcal/mol): -1573.4436769961