Molecule SMILES: CC(C)(C)C(O)C#N
Rotational constants A, B, C (GHz): 2.71901, 1.684, 1.37604
Dipole moment mu (Debye): 3.2494
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2954
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 996.4193
Zero-point vibrational energy (Hartree): 0.162638
Internal energy at 0 K (Hartree): -365.083557
Internal energy at 298.15 K (Hartree): -365.073895
Enthalpy at 298.15 K (Hartree): -365.072951
Free energy at 298.15 K (Hartree): -365.117109
Heat capacity at 298.15 K (cal/mol K): 35.599
Atomization energy at 0 K (kcal/mol): -1789.330618338
Atomization energy at 298.15 K (kcal/mol): -1800.1538935701
Atomization enthalpy at 298.15 K (kcal/mol): -1810.823429097
Atomization free energy at 298.15 K (kcal/mol): -1663.2634327291