Molecule SMILES: CC1(CC(C1)=NO)C#N
Rotational constants A, B, C (GHz): 3.57969, 0.93099, 0.88273
Dipole moment mu (Debye): 3.5563
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1342.0257
Zero-point vibrational energy (Hartree): 0.134153
Internal energy at 0 K (Hartree): -417.973758
Internal energy at 298.15 K (Hartree): -417.964665
Enthalpy at 298.15 K (Hartree): -417.963721
Free energy at 298.15 K (Hartree): -418.007981
Heat capacity at 298.15 K (cal/mol K): 33.511
Atomization energy at 0 K (kcal/mol): -1668.321155269
Atomization energy at 298.15 K (kcal/mol): -1677.7243776341
Atomization enthalpy at 298.15 K (kcal/mol): -1687.2072936421
Atomization free energy at 298.15 K (kcal/mol): -1553.296245533