Molecule SMILES: CCC(C#N)C(C)(C)O
Rotational constants A, B, C (GHz): 2.05579, 1.32522, 0.98438
Dipole moment mu (Debye): 3.1903
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1327.3383
Zero-point vibrational energy (Hartree): 0.191289
Internal energy at 0 K (Hartree): -404.380178
Internal energy at 298.15 K (Hartree): -404.369265
Enthalpy at 298.15 K (Hartree): -404.368321
Free energy at 298.15 K (Hartree): -404.415629
Heat capacity at 298.15 K (cal/mol K): 40.345
Atomization energy at 0 K (kcal/mol): -2071.272294565
Atomization energy at 298.15 K (kcal/mol): -2083.976841779
Atomization enthalpy at 298.15 K (kcal/mol): -2096.424737812
Atomization free energy at 298.15 K (kcal/mol): -1923.8986683701