Molecule SMILES: CCC(C#N)C(C)CO
Rotational constants A, B, C (GHz): 2.36411, 1.01812, 0.7488
Dipole moment mu (Debye): 3.1182
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1553.41
Zero-point vibrational energy (Hartree): 0.192148
Internal energy at 0 K (Hartree): -404.369483
Internal energy at 298.15 K (Hartree): -404.358366
Enthalpy at 298.15 K (Hartree): -404.357422
Free energy at 298.15 K (Hartree): -404.406104
Heat capacity at 298.15 K (cal/mol K): 39.427
Atomization energy at 0 K (kcal/mol): -2064.56108581
Atomization energy at 298.15 K (kcal/mol): -2077.1376211881
Atomization enthalpy at 298.15 K (kcal/mol): -2089.585517221
Atomization free energy at 298.15 K (kcal/mol): -1917.9216451451