Molecule SMILES: CC(C)C1(C)CC(=N)O1
Rotational constants A, B, C (GHz): 2.53359, 1.28887, 1.08119
Dipole moment mu (Debye): 2.9927
Isotropic polarizability alpha (Bohr^3): 83.28
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1249.2186
Zero-point vibrational energy (Hartree): 0.192444
Internal energy at 0 K (Hartree): -404.367419
Internal energy at 298.15 K (Hartree): -404.357534
Enthalpy at 298.15 K (Hartree): -404.356589
Free energy at 298.15 K (Hartree): -404.402161
Heat capacity at 298.15 K (cal/mol K): 37.582
Atomization energy at 0 K (kcal/mol): -2063.2659072341
Atomization energy at 298.15 K (kcal/mol): -2076.6155337001
Atomization enthalpy at 298.15 K (kcal/mol): -2089.062802224
Atomization free energy at 298.15 K (kcal/mol): -1915.4473771581