Molecule SMILES: CC(C)(CCC#N)CO
Rotational constants A, B, C (GHz): 3.69361, 0.70768, 0.68993
Dipole moment mu (Debye): 4.0197
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1694.2683
Zero-point vibrational energy (Hartree): 0.191711
Internal energy at 0 K (Hartree): -404.36933
Internal energy at 298.15 K (Hartree): -404.358265
Enthalpy at 298.15 K (Hartree): -404.357321
Free energy at 298.15 K (Hartree): -404.405701
Heat capacity at 298.15 K (cal/mol K): 39.776
Atomization energy at 0 K (kcal/mol): -2064.4650769331
Atomization energy at 298.15 K (kcal/mol): -2077.0742427791
Atomization enthalpy at 298.15 K (kcal/mol): -2089.522138812
Atomization free energy at 298.15 K (kcal/mol): -1917.6687590181