Molecule SMILES: CC(C)C(O)C(C)C#N
Rotational constants A, B, C (GHz): 2.14286, 1.11378, 1.0221
Dipole moment mu (Debye): 3.0082
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1365.5258
Zero-point vibrational energy (Hartree): 0.191758
Internal energy at 0 K (Hartree): -404.377
Internal energy at 298.15 K (Hartree): -404.366042
Enthalpy at 298.15 K (Hartree): -404.365098
Free energy at 298.15 K (Hartree): -404.412998
Heat capacity at 298.15 K (cal/mol K): 39.862
Atomization energy at 0 K (kcal/mol): -2069.2780709631
Atomization energy at 298.15 K (kcal/mol): -2081.954380272
Atomization enthalpy at 298.15 K (kcal/mol): -2094.402276305
Atomization free energy at 298.15 K (kcal/mol): -1922.247692191